Molecule ID: 70697758

IUPAC Name: [(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-17-[(2S,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate

Description: The molecule is a tetracyclic triterpenoid isolated from Tricholoma saponaceum. It has a role as a plant metabolite. It is a triterpenoid, a tetracyclic triterpenoid, a tetrol, a methyl ester and a secondary carboxamide.

SMILES: COC(=O)C(Cc1ccccc1)N=C(O)CC(C)(O)CC(=O)O[C@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H]2CC[C@H](C(C)(C)O)O[C@@H]2O)[C@@]1(C)[C@@H](O)C3

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

InChI: InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31?,32-,33+,34+,35-,38+,39+,43?,44-,45+,46+/m1/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: 4.8