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

C27H45FO2 — CID 171774791

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

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

(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 171774791) has the molecular formula C27H45FO2 and a molecular weight of 420.65 g/mol. Its IUPAC name is (4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID171774791
Molecular FormulaC27H45FO2
Molecular Weight420.65 g/mol
Exact Mass420.34
IUPAC Name(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](CC)[C@@H]4[C@@H](F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45FO2/c1-6-8-9-16(3)18-10-11-19-22-20(12-14-26(18,19)4)27(5)15-13-21(29)24(28)23(27)17(7-2)25(22)30/h16-20,22-25,30H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,22+,23-,24+,25-,26-,27-/m1/s1
InChIKeyHMIGLNSQEPBESZ-PCOMCORBSA-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 (4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

methyl (4R)-4-[(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 156703452
methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3-hydroxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 161052293
4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-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]-N-methylsulfonylpentanamide
CID 166758575
methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166758577
(3R,5S,6R,10S,13R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 161157528
(3R,6R,7R,9S,10R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 121369085
(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 129315285
(3S,5S,6R,7S,10S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 118549196
(6R)-6-[(3R,5S,6R,7R,10S,17R)-6-ethyl-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]heptanoic acid
CID 118549200
diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
CID 142518276
(5S,6R,7R,10S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 118549165
(6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 159799512

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 171774791) is (4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-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 (4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](CC)[C@@H]4[C@@H](F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HMIGLNSQEPBESZ-PCOMCORBSA-N. The full InChI is InChI=1S/C27H45FO2/c1-6-8-9-16(3)18-10-11-19-22-20(12-14-26(18,19)4)27(5)15-13-21(29)24(28)23(27)17(7-2)25(22)30/h16-20,22-25,30H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,22+,23-,24+,25-,26-,27-/m1/s1.
What are the key properties of (4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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 (4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 171774791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).