(3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C27H46F2O3 — CID 162570978

IUPAC(3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CCC3[C@@H]2[C@@H](OC)C[C@]2(C)[C@@H]([C@H](C)CC(F)(F)CO)CC[C@@H]32)C1
InChIInChI=1S/C27H46F2O3/c1-6-26(31)12-11-24(3)18(14-26)7-8-19-21-10-9-20(17(2)13-27(28,29)16-30)25(21,4)15-22(32-5)23(19)24/h17-23,30-31H,6-16H2,1-5H3/t17-,18+,19?,20-,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeyPDQYBNLYRMOIQC-GKXNXJGLSA-N
MW456.66 g/mol
LogP6.07
Rot. Bonds6

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

(3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 162570978) has the molecular formula C27H46F2O3 and a molecular weight of 456.66 g/mol. Its IUPAC name is (3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID162570978
Molecular FormulaC27H46F2O3
Molecular Weight456.66 g/mol
Exact Mass456.34
IUPAC Name(3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CCC3[C@@H]2[C@@H](OC)C[C@]2(C)[C@@H]([C@H](C)CC(F)(F)CO)CC[C@@H]32)C1
InChIInChI=1S/C27H46F2O3/c1-6-26(31)12-11-24(3)18(14-26)7-8-19-21-10-9-20(17(2)13-27(28,29)16-30)25(21,4)15-22(32-5)23(19)24/h17-23,30-31H,6-16H2,1-5H3/t17-,18+,19?,20-,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeyPDQYBNLYRMOIQC-GKXNXJGLSA-N
XLogP6.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,5R,8S,9S,10S,11R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol
CID 146659483
(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146660049
(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146483236
(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-4-(4-fluoro-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158627759
17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145061990
(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509104
(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane
CID 172574902
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251740
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1R,2S)-1-cyclopropyl-1-hydroxypropan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 171642816
(3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490533
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70060312
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134455113

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 162570978) is (3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)[C@@H](CCC3[C@@H]2[C@@H](OC)C[C@]2(C)[C@@H]([C@H](C)CC(F)(F)CO)CC[C@@H]32)C1.
What is the InChIKey of (3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is PDQYBNLYRMOIQC-GKXNXJGLSA-N. The full InChI is InChI=1S/C27H46F2O3/c1-6-26(31)12-11-24(3)18(14-26)7-8-19-21-10-9-20(17(2)13-27(28,29)16-30)25(21,4)15-22(32-5)23(19)24/h17-23,30-31H,6-16H2,1-5H3/t17-,18+,19?,20-,21+,22+,23-,24+,25-,26+/m1/s1.
What are the key properties of (3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 456.66 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 162570978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).