Molecule ID: 13939876

IUPAC Name: (3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-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 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It is a conjugate acid of a 2-deoxyecdysone 22-phosphate(2-). It derives from a hydride of a 5beta-cholestane.

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

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

InChI: InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 2.7