Mrv0541 08291401562D          

 51 54  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
    1.4439    6.0701    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
    0.2064    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    4.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    3.9267    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
   -0.2061    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    3.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    4.6412    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
    2.2689    3.2122    0.0000 Br  0  0  0  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
   -1.0311    3.2122    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    3.9267    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
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 17  1  1  6  0  0  0
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 18  2  1  1  0  0  0
 18 14  1  0  0  0  0
 19  3  1  6  0  0  0
 20  4  1  0  0  0  0
 21  9  1  0  0  0  0
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 20 34  1  6  0  0  0
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 29 51  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4235

> <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=C(Br)C=CC(O)=C4)[C@@]2([H])C)O[C@@](O)(CC(=O)O1)[C@]([H])(C)CC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1

> <INCHI_KEY>
RHJPBGWFGOAEID-BEDNPZBZSA-N

> <FORMULA>
C32H47BrO10

> <MOLECULAR_WEIGHT>
671.614

> <EXACT_MASS>
670.235260371

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.28279848842382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
6.035210737333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.5183772337697

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.917008091749306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342786881768538

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
159.71330000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aplysiatoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4235

> <NAME>
Aplysiatoxin

> <CAS>
52659-57-1

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

$$$$