Molecule ID: 71306334

IUPAC Name: (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10-diol

Description: The molecule is a hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta, 16alpha and C-30 positions and an oxolane bridge across positions 13 and 28. It is a bridged compound, a cyclic ether, a triol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.

SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@]45OC[C@@]6(CC[C@](C)(CO)C[C@H]64)[C@H](O)C[C@@]5(C)[C@]3(C)CC[C@@H]12

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

InChI: InChI=1S/C30H50O4/c1-24(2)19-7-11-27(5)20(26(19,4)10-9-22(24)32)8-12-30-21-15-25(3,17-31)13-14-29(21,18-34-30)23(33)16-28(27,30)6/h19-23,31-33H,7-18H2,1-6H3/t19-,20+,21+,22-,23+,25-,26-,27+,28-,29+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.9 Ų
- LogP: 5.3