(2Β,9Β,10Α,16Α)-2-(Β-D-GLUCOPYRANOSYLOXY)-16,20,25-TRIHYDROXY-9-METHYL-19-NORLANOST-5-ENE-3,11,22-TRIONE (ARVENIN IV)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID401111238

Structure

InChI Key NWOBCRRKTPFKMK-DZVMZPAQSA-N
Smiles [C@@H]1(C[C@H]2[C@]3([C@@H](CC=C2C(C)(C1=O)C)[C@]1([C@](CC3=O)(C([C@@H](C1)O)[C@@](C(=O)CCC(C)(C)O)(C)O)C)C)C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
InChI
InChI=1S/C36H56O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,18-22,25-28,30,37-38,41-43,45-46H,10-16H2,1-8H3/t18-,19-,20+,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H56O12
Molecular Weight 680.38
AlogP 0.98
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 211.28
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 69312-48-7
NORMAN SUSDAT
PubChem 139596332
ChemSpider 84487523.0
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