Caudatin

Catalog	BBC38395027
CAS	38395-02-7
Structure
Synonyms	(3beta,12beta,14beta,17alpha)-12-[[(2E)-3,4-Dimethyl-1-oxo-2-pentenyl]oxy]-3,8,14,17-tetrahydroxypregn-5-en-20-one
IUPAC Name	[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Molecular Weight	490.63
Molecular Formula	C28H42O7
Canonical SMILES	CC(C)/C(=C/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@](CC4)(C(=O)C)O)C)O)O)O)C)/C
InChI	InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22+,24-,25+,26-,27-,28+/m0/s1
InChI Key	VWLXIXALPNYWFH-UBHIOMQOSA-N
Boiling Point	617.9±55.0 °C
Purity	98%
Density	1.25 g/ml
Appearance	Powder
pKa	11.93±0.70