Mrv0541 02241212122D          

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    4.1245   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5534   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6968   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2692   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3678

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)C(=O)C(C)(O)\C=C\C2OC(C)=O)C(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+

> <INCHI_KEY>
SDZRWUKZFQQKKV-BBXOWAOSSA-N

> <FORMULA>
C30H37NO6

> <MOLECULAR_WEIGHT>
507.6179

> <EXACT_MASS>
507.262087921

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.535388722550806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.1152402896666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.004612692893485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.848232228884065

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3728268033187402

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
141.5228

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytochalasin D

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3678

> <NAME>
Cytochalasin D

> <CAS>
22144-77-0

> <SYNONYMS>
(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate; (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate; Zygosporin A

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

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