(8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C26H32O — CID 162409829

IUPAC(8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(C#CC5CCCCC5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C26H32O/c1-26-16-15-22-21-11-9-19(8-7-18-5-3-2-4-6-18)17-20(21)10-12-23(22)24(26)13-14-25(26)27/h9,11,17-18,22-24H,2-6,10,12-16H2,1H3/t22-,23-,24+,26+/m1/s1
InChIKeyDPZPTJPMLHGZNF-BIATYSSJSA-N
MW360.54 g/mol
LogP6.04
Rot. Bonds

About (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 162409829) has the molecular formula C26H32O and a molecular weight of 360.54 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID162409829
Molecular FormulaC26H32O
Molecular Weight360.54 g/mol
Exact Mass360.25
IUPAC Name(8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(C#CC5CCCCC5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C26H32O/c1-26-16-15-22-21-11-9-19(8-7-18-5-3-2-4-6-18)17-20(21)10-12-23(22)24(26)13-14-25(26)27/h9,11,17-18,22-24H,2-6,10,12-16H2,1H3/t22-,23-,24+,26+/m1/s1
InChIKeyDPZPTJPMLHGZNF-BIATYSSJSA-N
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S)-13-methyl-3-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 135030788
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
(8R,9S,13S,14S)-13-methyl-3-[(S)-methylsulfinyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 130405353
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 162409829) is (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(C#CC5CCCCC5)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DPZPTJPMLHGZNF-BIATYSSJSA-N. The full InChI is InChI=1S/C26H32O/c1-26-16-15-22-21-11-9-19(8-7-18-5-3-2-4-6-18)17-20(21)10-12-23(22)24(26)13-14-25(26)27/h9,11,17-18,22-24H,2-6,10,12-16H2,1H3/t22-,23-,24+,26+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 360.54 g/mol, XLogP of 6.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-(2-cyclohexylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 162409829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).