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

C25H33NO — CID 123172861

IUPAC(7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile
SMILESC=C1C[C@H]2[C@H]3[C@H](CC[C@]2(C)[C@@H]1CC)[C@H]1CC(C#N)C(=O)C=C1C[C@H]3C1CC1
InChIInChI=1S/C25H33NO/c1-4-21-14(2)9-22-24-18(7-8-25(21,22)3)19-11-17(13-26)23(27)12-16(19)10-20(24)15-5-6-15/h12,15,17-22,24H,2,4-11H2,1,3H3/t17?,18-,19+,20+,21-,22+,24+,25-/m1/s1
InChIKeyJMZNBCDIMHIEOS-NWXBCOSWSA-N
MW363.55 g/mol
LogP5.71
Rot. Bonds2

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

(7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 123172861) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID123172861
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name(7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile
SMILESC=C1C[C@H]2[C@H]3[C@H](CC[C@]2(C)[C@@H]1CC)[C@H]1CC(C#N)C(=O)C=C1C[C@H]3C1CC1
InChIInChI=1S/C25H33NO/c1-4-21-14(2)9-22-24-18(7-8-25(21,22)3)19-11-17(13-26)23(27)12-16(19)10-20(24)15-5-6-15/h12,15,17-22,24H,2,4-11H2,1,3H3/t17?,18-,19+,20+,21-,22+,24+,25-/m1/s1
InChIKeyJMZNBCDIMHIEOS-NWXBCOSWSA-N
XLogP5.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 67979700
(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
(1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile
CID 123310373
(7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87963576
(2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile
CID 123567882
(7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25124607
(1R,2S,3R,5S,6S,7S,10S,11R,18R)-18-cyclopropyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25126299
(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
(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
9-cyclopropyl-7-ethyl-7-methyl-8-propyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70992227
(8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67566964
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of (7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile (CID 123172861) is (7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for (7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile is C=C1C[C@H]2[C@H]3[C@H](CC[C@]2(C)[C@@H]1CC)[C@H]1CC(C#N)C(=O)C=C1C[C@H]3C1CC1.
What is the InChIKey of (7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is JMZNBCDIMHIEOS-NWXBCOSWSA-N. The full InChI is InChI=1S/C25H33NO/c1-4-21-14(2)9-22-24-18(7-8-25(21,22)3)19-11-17(13-26)23(27)12-16(19)10-20(24)15-5-6-15/h12,15,17-22,24H,2,4-11H2,1,3H3/t17?,18-,19+,20+,21-,22+,24+,25-/m1/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile?
(7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 363.55 g/mol, XLogP of 5.71, 2 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,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 123172861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).