(7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

C23H31NO — CID 91468791

IUPAC(7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C[C@H]2C(=CC1=O)C[C@H](C)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C#N)CC
InChIInChI=1S/C23H31NO/c1-5-23(13-24)9-7-19-21-15(3)10-16-12-20(25)14(2)11-18(16)17(21)6-8-22(19,23)4/h12,15,17-19,21H,2,5-11H2,1,3-4H3/t15-,17+,18-,19-,21+,22-,23+/m0/s1
InChIKeyXHMCKKHVIACILR-LBGSCMJESA-N
MW337.51 g/mol
LogP5.46
Rot. Bonds1

About (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

(7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 91468791) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID91468791
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name(7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C[C@H]2C(=CC1=O)C[C@H](C)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C#N)CC
InChIInChI=1S/C23H31NO/c1-5-23(13-24)9-7-19-21-15(3)10-16-12-20(25)14(2)11-18(16)17(21)6-8-22(19,23)4/h12,15,17-19,21H,2,5-11H2,1,3-4H3/t15-,17+,18-,19-,21+,22-,23+/m0/s1
InChIKeyXHMCKKHVIACILR-LBGSCMJESA-N
XLogP5.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-17-prop-2-enyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25123625
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
(4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 11682052
(1R,2S,3R,5S,7S,10S,11R,18S)-7-ethyl-6,18-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25127597
(7R,8R,9S,10R,13S,14S,17S)-17-azido-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781690
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile
CID 11516300
(7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 90979259
2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid
CID 164781814
(7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 68914388
(1R,2S,3R,5S,6S,7S,10S,11R,18R)-18-ethyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25125975
(7S)-13-ethyl-7-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 70992296

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 91468791) is (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is C=C1C[C@H]2C(=CC1=O)C[C@H](C)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C#N)CC.
What is the InChIKey of (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is XHMCKKHVIACILR-LBGSCMJESA-N. The full InChI is InChI=1S/C23H31NO/c1-5-23(13-24)9-7-19-21-15(3)10-16-12-20(25)14(2)11-18(16)17(21)6-8-22(19,23)4/h12,15,17-19,21H,2,5-11H2,1,3-4H3/t15-,17+,18-,19-,21+,22-,23+/m0/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 337.51 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S,17S)-17-ethyl-7,13-dimethyl-2-methylidene-3-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 91468791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).