(8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C27H30F2O2 — CID 166881936

IUPAC(8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(F)cc(F)c3)C[C@@]21C
InChIInChI=1S/C27H30F2O2/c1-3-9-27(31)10-8-24-22-6-4-16-13-20(30)5-7-21(16)25(22)23(15-26(24,27)2)17-11-18(28)14-19(29)12-17/h3,9,11-14,22-24,31H,4-8,10,15H2,1-2H3/t22-,23+,24-,26-,27-/m0/s1
InChIKeyQOEQJQUATWMAHW-YEEPMTPTSA-N
MW424.53 g/mol
LogP6.17
Rot. Bonds2

About (8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 166881936) has the molecular formula C27H30F2O2 and a molecular weight of 424.53 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID166881936
Molecular FormulaC27H30F2O2
Molecular Weight424.53 g/mol
Exact Mass424.22
IUPAC Name(8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(F)cc(F)c3)C[C@@]21C
InChIInChI=1S/C27H30F2O2/c1-3-9-27(31)10-8-24-22-6-4-16-13-20(30)5-7-21(16)25(22)23(15-26(24,27)2)17-11-18(28)14-19(29)12-17/h3,9,11-14,22-24,31H,4-8,10,15H2,1-2H3/t22-,23+,24-,26-,27-/m0/s1
InChIKeyQOEQJQUATWMAHW-YEEPMTPTSA-N
XLogP6.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-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,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 166881936) is (8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-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,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(F)cc(F)c3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QOEQJQUATWMAHW-YEEPMTPTSA-N. The full InChI is InChI=1S/C27H30F2O2/c1-3-9-27(31)10-8-24-22-6-4-16-13-20(30)5-7-21(16)25(22)23(15-26(24,27)2)17-11-18(28)14-19(29)12-17/h3,9,11-14,22-24,31H,4-8,10,15H2,1-2H3/t22-,23+,24-,26-,27-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 424.53 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 166881936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).