(9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile

C22H29NO2 — CID 134970664

IUPAC(9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile
SMILESCC(=O)[C@H]1CC[C@H]2C3CCC4=C(C#N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H29NO2/c1-13(24)16-6-7-17-14-4-5-18-15(12-23)20(25)9-11-22(18,3)19(14)8-10-21(16,17)2/h14,16-17,19H,4-11H2,1-3H3/t14?,16-,17+,19+,21-,22+/m1/s1
InChIKeyDUUHURKBTHYVAZ-RNLFRDTFSA-N
MW339.48 g/mol
LogP4.62
Rot. Bonds1

About (9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile

(9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile (PubChem CID 134970664) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile.

Molecular Properties

Compound Name(9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile
PubChem CID134970664
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile
SMILESCC(=O)[C@H]1CC[C@H]2C3CCC4=C(C#N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H29NO2/c1-13(24)16-6-7-17-14-4-5-18-15(12-23)20(25)9-11-22(18,3)19(14)8-10-21(16,17)2/h14,16-17,19H,4-11H2,1-3H3/t14?,16-,17+,19+,21-,22+/m1/s1
InChIKeyDUUHURKBTHYVAZ-RNLFRDTFSA-N
XLogP4.62
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10691953
3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid
CID 87844175
ethyl 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-2-oxoacetate
CID 154429395
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154089782
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9S,10S,13S,14S,17S)-17-acetyl-1-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57123784
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8S,9S,10R,13S,14S,17S)-4-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54106467

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile?
The IUPAC name of (9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile (CID 134970664) is (9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile.
What is the SMILES notation for (9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile?
The canonical SMILES for (9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile is CC(=O)[C@H]1CC[C@H]2C3CCC4=C(C#N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile?
The InChIKey is DUUHURKBTHYVAZ-RNLFRDTFSA-N. The full InChI is InChI=1S/C22H29NO2/c1-13(24)16-6-7-17-14-4-5-18-15(12-23)20(25)9-11-22(18,3)19(14)8-10-21(16,17)2/h14,16-17,19H,4-11H2,1-3H3/t14?,16-,17+,19+,21-,22+/m1/s1.
What are the key properties of (9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile?
(9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile has a molecular weight of 339.48 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile is sourced from PubChem (CID 134970664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).