Molecule ID: 10994017

IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Description: The molecule is a 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen. It is a 3beta-hydroxy steroid, a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane.

SMILES: CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

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

InChI: InChI=1S/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 3.1