(8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C32H33F2NO2 — CID 89395985

IUPAC(8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@@]21C
InChIInChI=1S/C32H33F2NO2/c1-3-32(33,34)31(37)15-14-28-26-12-10-22-17-24(36)11-13-25(22)29(26)27(18-30(28,31)2)21-8-6-20(7-9-21)23-5-4-16-35-19-23/h3-9,16-17,19,26-28,37H,1,10-15,18H2,2H3/t26-,27+,28-,30-,31-/m0/s1
InChIKeySAWUFTPJGOPRDB-PABOLRIOSA-N
MW501.62 g/mol
LogP7.20
Rot. Bonds4

About (8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 89395985) has the molecular formula C32H33F2NO2 and a molecular weight of 501.62 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID89395985
Molecular FormulaC32H33F2NO2
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Name(8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@@]21C
InChIInChI=1S/C32H33F2NO2/c1-3-32(33,34)31(37)15-14-28-26-12-10-22-17-24(36)11-13-25(22)29(26)27(18-30(28,31)2)21-8-6-20(7-9-21)23-5-4-16-35-19-23/h3-9,16-17,19,26-28,37H,1,10-15,18H2,2H3/t26-,27+,28-,30-,31-/m0/s1
InChIKeySAWUFTPJGOPRDB-PABOLRIOSA-N
XLogP7.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-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,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 89395985) is (8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C=CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SAWUFTPJGOPRDB-PABOLRIOSA-N. The full InChI is InChI=1S/C32H33F2NO2/c1-3-32(33,34)31(37)15-14-28-26-12-10-22-17-24(36)11-13-25(22)29(26)27(18-30(28,31)2)21-8-6-20(7-9-21)23-5-4-16-35-19-23/h3-9,16-17,19,26-28,37H,1,10-15,18H2,2H3/t26-,27+,28-,30-,31-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 501.62 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 89395985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).