CAS Registry Number®
18449-41-7
CAS Name
Madecassic acid
Molecular Formula
C30H48O6
Molecular Mass
504.70
Other Names and Identifiers
InChI
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
InChIKey
InChIKey=PRAUVHZJPXOEIF-AOLYGAPISA-N
SMILES
C[C@@]12[C@@]3([C@](C)([C@@]4(C)C(=CC3)[C@]5([C@@](C(O)=O)(CC4)CC[C@@H](C)[C@@H]5C)[H])C[C@@H](O)[C@]1([C@@](CO)(C)[C@@H](O)[C@H](O)C2)[H])[H]
Canonical SMILES
O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1
Other Names for this Substance
- Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2α,3β,4α,6β)-
- Urs-12-en-28-oic acid, 2α,3β,6β,23-tetrahydroxy-
- Brahmic acid
- (2α,3β,4α,6β)-2,3,6,23-Tetrahydroxyurs-12-en-28-oic acid
- 2α,3β,6β,23-Tetrahydroxy-urs-12-en-28-oic acid
- Madecassic acid
- 6β-Hydroxyasiatic acid
- NSC 88135
- CID 12073158
Deleted or Replaced CAS Registry Numbers
125265-67-0, 2268037-88-1
