Mrv0541 02241212132D          

 35 38  0  0  0  0            999 V2000
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   -2.0846    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    0.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -0.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3679

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)O\C=C\C(C)(O)C(=O)CC\C=C\C2C(O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO7/c1-16-17(2)23(30)19-11-7-8-12-21(29)26(3,33)13-14-34-25(32)35-27(19)22(16)20(28-24(27)31)15-18-9-5-4-6-10-18/h4-7,9-11,13-14,16-17,19-20,22-23,30,33H,8,12,15H2,1-3H3,(H,28,31)/b11-7+,14-13+

> <INCHI_KEY>
NYLMKKSTMIJWJC-GYZZCKOYSA-N

> <FORMULA>
C27H33NO7

> <MOLECULAR_WEIGHT>
483.5534

> <EXACT_MASS>
483.225702415

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.833534009537914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-benzyl-6,12-dihydroxy-6,13,14-trimethyl-2H,6H,7H,8H,9H,12H,13H,14H,14aH,15H,16H,17H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7,17-trione

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.0794324606666654

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20416604420862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.552834865296887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006780448422586

> <JCHEM_POLAR_SURFACE_AREA>
122.16

> <JCHEM_REFRACTIVITY>
128.8114

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-benzyl-6,12-dihydroxy-6,13,14-trimethyl-8H,9H,12H,13H,14H,14aH,15H,16H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7,17-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3679

> <NAME>
Cytochalasin E

> <CAS>
36011-19-5

> <SYNONYMS>
(1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,13,14,14a,15,15a,16a,16b-octahydro[1,3]dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione; (1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-5,11-diene-3,8,21-trione

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$