(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile

C20H23NO — CID 11087657

IUPAC(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C#N)=CC[C@@H]12
InChIInChI=1S/C20H23NO/c1-20-10-9-17-16-7-5-15(22-2)11-13(16)3-6-18(17)19(20)8-4-14(20)12-21/h4-5,7,11,17-19H,3,6,8-10H2,1-2H3/t17-,18-,19+,20-/m1/s1
InChIKeyZJSJATZOQCCLMX-YSTOQKLRSA-N
MW293.41 g/mol
LogP4.61
Rot. Bonds1

About (8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile

(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 11087657) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID11087657
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C#N)=CC[C@@H]12
InChIInChI=1S/C20H23NO/c1-20-10-9-17-16-7-5-15(22-2)11-13(16)3-6-18(17)19(20)8-4-14(20)12-21/h4-5,7,11,17-19H,3,6,8-10H2,1-2H3/t17-,18-,19+,20-/m1/s1
InChIKeyZJSJATZOQCCLMX-YSTOQKLRSA-N
XLogP4.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 11087657) is (8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C#N)=CC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is ZJSJATZOQCCLMX-YSTOQKLRSA-N. The full InChI is InChI=1S/C20H23NO/c1-20-10-9-17-16-7-5-15(22-2)11-13(16)3-6-18(17)19(20)8-4-14(20)12-21/h4-5,7,11,17-19H,3,6,8-10H2,1-2H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of (8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile?
(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 293.41 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 11087657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).