Molecule ID: 50994223

IUPAC Name: (3S,5R,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Description: The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.

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

SELFIES: [C][O][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][C@H1][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C@@H1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]

InChI: InChI=1S/C31H54O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25-,26-,29+,30-,31+/m0/s1

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 8.9