Molecule ID: 70697723

IUPAC Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxybutanoyloxy)-5a,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]chrysen-3a-yl]methoxy]-2-methyl-4-oxobutanoic acid

Description: The molecule is a pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum. It has a role as a metabolite. It derives from a betulin.

SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CC(C)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][P][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring2][P][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][S][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][O][C][C@@H1][Ring2][Ring2][=N][Ring2][Ring2][#Branch2]

InChI: InChI=1S/C40H62O8/c1-23(2)26-12-17-40(22-47-31(41)20-24(3)34(43)44)19-18-38(8)27(33(26)40)10-11-29-37(7)15-14-30(48-32(42)21-25(4)35(45)46)36(5,6)28(37)13-16-39(29,38)9/h24-30,33H,1,10-22H2,2-9H3,(H,43,44)(H,45,46)/t24?,25?,26-,27+,28-,29+,30-,33+,37-,38+,39+,40+/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 9.4