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

C21H29NO — CID 91071154

IUPAC(8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](C#N)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C21H29NO/c1-13-10-16(23)11-14-4-6-17-18-7-5-15(12-22)20(18,2)9-8-19(17)21(13,14)3/h11,13,15,17-19H,4-10H2,1-3H3/t13?,15-,17+,18+,19+,20-,21+/m1/s1
InChIKeyBTVJHJIKUKLLCS-LLPHUQDKSA-N
MW311.47 g/mol
LogP4.90
Rot. Bonds

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

(8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 91071154) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID91071154
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](C#N)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C21H29NO/c1-13-10-16(23)11-14-4-6-17-18-7-5-15(12-22)20(18,2)9-8-19(17)21(13,14)3/h11,13,15,17-19H,4-10H2,1-3H3/t13?,15-,17+,18+,19+,20-,21+/m1/s1
InChIKeyBTVJHJIKUKLLCS-LLPHUQDKSA-N
XLogP4.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 57172915
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile
CID 91223735
(1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125113324
(1R,8S,10R,13S,17S)-1,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70987820
(8S,9S,10S,13S,14S,17R)-1,13-dimethyl-3-oxo-17-(2-trimethylsilyloxyethynyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 91183164
(8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68720780
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(2,5-dihydroxypyrrol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91315605
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-[4-[[(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-1-yl]oxy]phenoxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrate
CID 90341450
[(8R,9S,10R,13S,14S,17R)-17-acetyl-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
CID 70495207
(8R,9S,10S,13S,14S,17R)-1,1,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 70893642
(8S,9S,10R,13S,14S,17R)-17-(2-methoxyethynyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54376066
(10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89044750

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 91071154) is (8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile is CC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](C#N)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is BTVJHJIKUKLLCS-LLPHUQDKSA-N. The full InChI is InChI=1S/C21H29NO/c1-13-10-16(23)11-14-4-6-17-18-7-5-15(12-22)20(18,2)9-8-19(17)21(13,14)3/h11,13,15,17-19H,4-10H2,1-3H3/t13?,15-,17+,18+,19+,20-,21+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
(8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 311.47 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 91071154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).