(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C32H39F2NO2 — CID 129304830

IUPAC(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1
InChIInChI=1S/C32H39F2NO2/c1-30(2,3)13-14-32(37)12-11-25-23-9-7-19-15-21(36)8-10-22(19)28(23)24(18-31(25,32)4)29-26(33)16-20(35(5)6)17-27(29)34/h15-17,23-25,37H,7-12,18H2,1-6H3/t23-,24-,25-,31-,32+/m0/s1
InChIKeyALNFSUQOFOIILW-GNGXNYHQSA-N
MW507.67 g/mol
LogP6.71
Rot. Bonds2

About (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304830) has the molecular formula C32H39F2NO2 and a molecular weight of 507.67 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304830
Molecular FormulaC32H39F2NO2
Molecular Weight507.67 g/mol
Exact Mass507.29
IUPAC Name(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1
InChIInChI=1S/C32H39F2NO2/c1-30(2,3)13-14-32(37)12-11-25-23-9-7-19-15-21(36)8-10-22(19)28(23)24(18-31(25,32)4)29-26(33)16-20(35(5)6)17-27(29)34/h15-17,23-25,37H,7-12,18H2,1-6H3/t23-,24-,25-,31-,32+/m0/s1
InChIKeyALNFSUQOFOIILW-GNGXNYHQSA-N
XLogP6.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304830) is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1.
What is the InChIKey of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ALNFSUQOFOIILW-GNGXNYHQSA-N. The full InChI is InChI=1S/C32H39F2NO2/c1-30(2,3)13-14-32(37)12-11-25-23-9-7-19-15-21(36)8-10-22(19)28(23)24(18-31(25,32)4)29-26(33)16-20(35(5)6)17-27(29)34/h15-17,23-25,37H,7-12,18H2,1-6H3/t23-,24-,25-,31-,32+/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 507.67 g/mol, XLogP of 6.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).