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

C34H36O3 — CID 118153150

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-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](c3ccc(Oc4cccc(C)c4)cc3)C[C@@]21C
InChIInChI=1S/C34H36O3/c1-4-17-34(36)18-16-31-29-14-10-24-20-25(35)11-15-28(24)32(29)30(21-33(31,34)3)23-8-12-26(13-9-23)37-27-7-5-6-22(2)19-27/h5-9,12-13,19-20,29-31,36H,10-11,14-16,18,21H2,1-3H3/t29-,30+,31-,33-,34-/m0/s1
InChIKeyQHTDCYCHKAZUME-FMHBTXFXSA-N
MW492.66 g/mol
LogP7.44
Rot. Bonds3

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

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 118153150) has the molecular formula C34H36O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-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-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID118153150
Molecular FormulaC34H36O3
Molecular Weight492.66 g/mol
Exact Mass492.27
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-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](c3ccc(Oc4cccc(C)c4)cc3)C[C@@]21C
InChIInChI=1S/C34H36O3/c1-4-17-34(36)18-16-31-29-14-10-24-20-25(35)11-15-28(24)32(29)30(21-33(31,34)3)23-8-12-26(13-9-23)37-27-7-5-6-22(2)19-27/h5-9,12-13,19-20,29-31,36H,10-11,14-16,18,21H2,1-3H3/t29-,30+,31-,33-,34-/m0/s1
InChIKeyQHTDCYCHKAZUME-FMHBTXFXSA-N
XLogP7.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-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-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-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-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 118153150) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-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-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-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-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-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](c3ccc(Oc4cccc(C)c4)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QHTDCYCHKAZUME-FMHBTXFXSA-N. The full InChI is InChI=1S/C34H36O3/c1-4-17-34(36)18-16-31-29-14-10-24-20-25(35)11-15-28(24)32(29)30(21-33(31,34)3)23-8-12-26(13-9-23)37-27-7-5-6-22(2)19-27/h5-9,12-13,19-20,29-31,36H,10-11,14-16,18,21H2,1-3H3/t29-,30+,31-,33-,34-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 492.66 g/mol, XLogP of 7.44, 3 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-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118153150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).