Mrv0541 08291400592D          

 50 53  0  0  1  0            999 V2000
    3.9189    6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    7.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    6.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    8.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    7.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    5.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0200    3.6215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5067    3.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9785   -0.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0314    6.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    8.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    6.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0204    0.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9304    3.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6523    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    4.6412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9120    4.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    2.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2831    3.9530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2440   -0.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    8.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    5.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    2.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    6.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    4.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    3.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    6.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    1.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    3.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    4.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 18  1  1  6  0  0  0
 18 11  1  0  0  0  0
 19  2  1  1  0  0  0
 19 15  1  0  0  0  0
 20  3  1  6  0  0  0
 21  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 13  2  0  0  0  0
 23 10  2  0  0  0  0
 23 13  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  1  6  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  1  0  0  0
 29 20  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 15  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 16  1  1  0  0  0
 32 30  1  0  0  0  0
 21 33  1  6  0  0  0
 34 23  1  0  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 31 37  1  1  0  0  0
 38  7  1  0  0  0  0
 24 38  1  1  0  0  0
 39 25  1  0  0  0  0
 39 28  1  0  0  0  0
 40 26  1  0  0  0  0
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 41 29  1  0  0  0  0
 41 32  1  0  0  0  0
 42 31  1  0  0  0  0
 42 32  1  0  0  0  0
 18 43  1  1  0  0  0
 19 44  1  6  0  0  0
 20 45  1  1  0  0  0
 21 46  1  6  0  0  0
 24 47  1  1  0  0  0
 25 48  1  6  0  0  0
 26 49  1  1  0  0  0
 29 50  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4056

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(O)[C@@]1([H])CC(=O)O[C@@]2([H])C[C@]3(O[C@]([H])([C@@]([H])(C)CC[C@]([H])(OC)C4=CC(O)=CC=C4)[C@@]2([H])C)O[C@@](O)(CC(=O)O1)[C@]([H])(C)CC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26-,29+,31-,32-/m0/s1

> <INCHI_KEY>
REAZZDPREXHWNV-HJUJCDCNSA-N

> <FORMULA>
C32H48O10

> <MOLECULAR_WEIGHT>
592.7175

> <EXACT_MASS>
592.324747756

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.29476938388667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecane-7,11-dione

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
5.266458111999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.52032933520477

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.361696162316157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342786881768538

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
152.09050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecane-7,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4056

> <NAME>
Debromoaplysiatoxin

> <CAS>
52423-28-6

> <TYPES>
Organic Compound; Ether; Ester; Marine Toxin; Bacterial Toxin; Animal Toxin; Natural Compound

$$$$