3-EPI-CYASTERONE

Year of first isolation:	1996
Formula:	C₂₉H₄₄O₈
Molecular weight:	520
Occurence in plants:
Ajuga [Lamiaceae (alt. Labiatae)] »
Occurence in animals:

STRUCTURE DESCRIPTORS

Canonical SMILES	CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O
Isomeric SMILES [ PubChem: search \| XML ] [ ChemSpider: search ]	C1[C@]2([C@@H](C[C@@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H]1[C@@H](C(=O)O[C@@H]1C)C)O)O)O)C)C »
IUPAC Name	(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3S,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
CAS-RN
PubChem CID	101355228
InChiKey [ ChemIDPlus: search ]	NEFYSBQJYCICOG-SIIXWYENSA-N
InChI	InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21-,22-,23-,24+,26+,27+,28+,29+/m0/s1

Permanent link to this datasheet: 3-EPI-CYASTERONE