[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone

C25H28O3 — CID 174953282

IUPAC[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone
SMILESC[C@]12CC[C@@H]3c4c(cc(O)cc4C(=O)c4ccccc4)CC[C@H]3[C@@H]1CC[C@H]2O
InChIInChI=1S/C25H28O3/c1-25-12-11-19-18(21(25)9-10-22(25)27)8-7-16-13-17(26)14-20(23(16)19)24(28)15-5-3-2-4-6-15/h2-6,13-14,18-19,21-22,26-27H,7-12H2,1H3/t18-,19+,21+,22-,25+/m1/s1
InChIKeyOUFKGLFPOWAZKB-ITHABSICSA-N
MW376.50 g/mol
LogP4.84
Rot. Bonds2

About [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone

[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone (PubChem CID 174953282) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone
PubChem CID174953282
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone
SMILESC[C@]12CC[C@@H]3c4c(cc(O)cc4C(=O)c4ccccc4)CC[C@H]3[C@@H]1CC[C@H]2O
InChIInChI=1S/C25H28O3/c1-25-12-11-19-18(21(25)9-10-22(25)27)8-7-16-13-17(26)14-20(23(16)19)24(28)15-5-3-2-4-6-15/h2-6,13-14,18-19,21-22,26-27H,7-12H2,1H3/t18-,19+,21+,22-,25+/m1/s1
InChIKeyOUFKGLFPOWAZKB-ITHABSICSA-N
XLogP4.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone?
The IUPAC name of [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone (CID 174953282) is [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone.
What is the SMILES notation for [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone?
The canonical SMILES for [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone is C[C@]12CC[C@@H]3c4c(cc(O)cc4C(=O)c4ccccc4)CC[C@H]3[C@@H]1CC[C@H]2O.
What is the InChIKey of [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone?
The InChIKey is OUFKGLFPOWAZKB-ITHABSICSA-N. The full InChI is InChI=1S/C25H28O3/c1-25-12-11-19-18(21(25)9-10-22(25)27)8-7-16-13-17(26)14-20(23(16)19)24(28)15-5-3-2-4-6-15/h2-6,13-14,18-19,21-22,26-27H,7-12H2,1H3/t18-,19+,21+,22-,25+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone?
[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone has a molecular weight of 376.50 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone is sourced from PubChem (CID 174953282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).