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

C27H45FO2 — CID 171774789

IUPAC(2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](CC)[C@@H]4C[C@H](O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45FO2/c1-6-8-9-16(3)18-10-11-19-24-20(12-13-26(18,19)4)27(5)15-22(28)23(29)14-21(27)17(7-2)25(24)30/h16-24,29H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21+,22-,23+,24+,26-,27-/m1/s1
InChIKeyJMNBFKHJDOSXOS-KAJQOILOSA-N
MW420.65 g/mol
LogP6.60
Rot. Bonds5

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

(2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 171774789) has the molecular formula C27H45FO2 and a molecular weight of 420.65 g/mol. Its IUPAC name is (2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
PubChem CID171774789
Molecular FormulaC27H45FO2
Molecular Weight420.65 g/mol
Exact Mass420.34
IUPAC Name(2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](CC)[C@@H]4C[C@H](O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45FO2/c1-6-8-9-16(3)18-10-11-19-24-20(12-13-26(18,19)4)27(5)15-22(28)23(29)14-21(27)17(7-2)25(24)30/h16-24,29H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21+,22-,23+,24+,26-,27-/m1/s1
InChIKeyJMNBFKHJDOSXOS-KAJQOILOSA-N
XLogP6.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.65
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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

Launch Full Analysis

Related Compounds

(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 156896884
(3R,5S,6R,10S,13R,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 118439709
(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 90295437
sodium (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141476543
methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
(3R)-3-[(3R,6R,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 163478405
ethyl (4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 131999468
methyl (4R)-4-[(2R,5S,6R,10S,13R,17R)-6-ethyl-2-fluoro-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146334803
3-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanenitrile
CID 123792502
methyl (4R)-4-[(2S,3S,5S,6R,7R,10S,13R,17R)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146334682
(6R,9S)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 142366145
methyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316557

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 171774789) is (2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](CC)[C@@H]4C[C@H](O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is JMNBFKHJDOSXOS-KAJQOILOSA-N. The full InChI is InChI=1S/C27H45FO2/c1-6-8-9-16(3)18-10-11-19-24-20(12-13-26(18,19)4)27(5)15-22(28)23(29)14-21(27)17(7-2)25(24)30/h16-24,29H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21+,22-,23+,24+,26-,27-/m1/s1.
What are the key properties of (2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
(2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 420.65 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 171774789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).