Bacosine

CAS

198014-94-7

Catalog Number

ACM198014947

Category

Other Products

Molecular Weight

456.7

Molecular Formula

C30H48O3

MSDS COA Spec Sheet

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Specification

Synonyms

Bacosine, (3|A)-3-Hydroxylup-20(29)-en-27-oic acid, 198014-94-7

IUPAC Name

(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid

Canonical SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C(=O)O)C)(C)C)O)C)C

InChI

InChI=1S/C30H48O3/c1-18(2)19-10-13-27(5)16-17-30(25(32)33)20(24(19)27)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1

InChI Key

CLOUCVRNYSHRCF-CHVGUTEKSA-N

Appearance

Powder

Exact Mass

456.36000

H-Bond Acceptor

H-Bond Donor