(5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C27H36F2O3 — CID 16750073

IUPAC(5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(CCOCc3cc(F)cc(F)c3)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1
InChIKeyAJODXHGZHBERGJ-JLYQOUBASA-N
MW446.58 g/mol
LogP5.82
Rot. Bonds5

About (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 16750073) has the molecular formula C27H36F2O3 and a molecular weight of 446.58 g/mol. Its IUPAC name is (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID16750073
Molecular FormulaC27H36F2O3
Molecular Weight446.58 g/mol
Exact Mass446.26
IUPAC Name(5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(CCOCc3cc(F)cc(F)c3)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1
InChIKeyAJODXHGZHBERGJ-JLYQOUBASA-N
XLogP5.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 16750073) is (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(CCOCc3cc(F)cc(F)c3)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is AJODXHGZHBERGJ-JLYQOUBASA-N. The full InChI is InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1.
What are the key properties of (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 446.58 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 16750073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).