(2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile

C22H33NO3 — CID 143394550

IUPAC(2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC[C@@]12CCC3C4CC[C@H](O)C4(C)CCC3[C@@]1(C)C[C@@H](C#N)C(=O)[C@H]2O
InChIInChI=1S/C22H33NO3/c1-4-22-10-7-14-15-5-6-17(24)20(15,2)9-8-16(14)21(22,3)11-13(12-23)18(25)19(22)26/h13-17,19,24,26H,4-11H2,1-3H3/t13-,14?,15?,16?,17-,19+,20?,21+,22-/m0/s1
InChIKeyUTFKHYLRWZMTDO-CRSGCSSDSA-N
MW359.51 g/mol
LogP3.46
Rot. Bonds1

About (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile

(2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 143394550) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID143394550
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC[C@@]12CCC3C4CC[C@H](O)C4(C)CCC3[C@@]1(C)C[C@@H](C#N)C(=O)[C@H]2O
InChIInChI=1S/C22H33NO3/c1-4-22-10-7-14-15-5-6-17(24)20(15,2)9-8-16(14)21(22,3)11-13(12-23)18(25)19(22)26/h13-17,19,24,26H,4-11H2,1-3H3/t13-,14?,15?,16?,17-,19+,20?,21+,22-/m0/s1
InChIKeyUTFKHYLRWZMTDO-CRSGCSSDSA-N
XLogP3.46
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile with MolForge

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Related Compounds

(1S,2R,4S,8R,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 73357611
(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 88654274
(1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 88793150
(4R,5S)-5,17-dihydroxy-4,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 143736964
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182
(8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 21139694
5,17-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14311689
(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342
1-[(5S)-17-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 2748238
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 87254063
(2R,6R,8S,11S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 51371308
(8S,9R,10R,13S,14S)-5-fluoro-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 66959756

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (CID 143394550) is (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is CC[C@@]12CCC3C4CC[C@H](O)C4(C)CCC3[C@@]1(C)C[C@@H](C#N)C(=O)[C@H]2O.
What is the InChIKey of (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is UTFKHYLRWZMTDO-CRSGCSSDSA-N. The full InChI is InChI=1S/C22H33NO3/c1-4-22-10-7-14-15-5-6-17(24)20(15,2)9-8-16(14)21(22,3)11-13(12-23)18(25)19(22)26/h13-17,19,24,26H,4-11H2,1-3H3/t13-,14?,15?,16?,17-,19+,20?,21+,22-/m0/s1.
What are the key properties of (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
(2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 359.51 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 143394550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).