Molecule ID: 10917111

IUPAC Name: [(3R,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea

Description: The molecule is a member of the class of ureas that is urea substituted by a (3beta,22E)-ergosta-4,6,8(14),22-tetraen-3-yl group at position 1. Isolated from the fruit bodies of the fungus Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as a fungal metabolite. It is an ergostanoid and a member of ureas.

SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=C[C@H](NC(=N)O)CC[C@]4(C)[C@H]3CC[C@@]21C

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

InChI: InChI=1S/C29H44N2O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(31-27(30)32)13-15-28(21,5)26(23)14-16-29(24,25)6/h7-10,17-20,22,24,26H,11-16H2,1-6H3,(H3,30,31,32)/b8-7+/t19-,20+,22+,24+,26-,28-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 55.1 Ų
- LogP: 6.3