(1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile

C21H25NO — CID 46234122

IUPAC(1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@H]2C#N
InChIInChI=1S/C21H25NO/c1-20-7-5-13(23)9-12(20)3-4-14-17(20)6-8-21(2)18(11-22)15-10-16(15)19(14)21/h3-4,9,14-19H,5-8,10H2,1-2H3/t14-,15+,16-,17+,18+,19-,20+,21-/m1/s1
InChIKeyIJSGNFJICJSGBL-UVSLTFKNSA-N
MW307.44 g/mol
LogP4.29
Rot. Bonds

About (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile

(1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile (PubChem CID 46234122) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
PubChem CID46234122
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@H]2C#N
InChIInChI=1S/C21H25NO/c1-20-7-5-13(23)9-12(20)3-4-14-17(20)6-8-21(2)18(11-22)15-10-16(15)19(14)21/h3-4,9,14-19H,5-8,10H2,1-2H3/t14-,15+,16-,17+,18+,19-,20+,21-/m1/s1
InChIKeyIJSGNFJICJSGBL-UVSLTFKNSA-N
XLogP4.29
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile with MolForge

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Related Compounds

(5S,6S,7S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
CID 25126931
(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25125951
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 46236154
(6S,7S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25126602
(1R,2S,3S,5R,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 68769757
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 90906743
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(10R,13S,17S)-17-(1-iodoethyl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59977056
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile?
The IUPAC name of (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile (CID 46234122) is (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile.
What is the SMILES notation for (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile?
The canonical SMILES for (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile is C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@H]2C#N.
What is the InChIKey of (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile?
The InChIKey is IJSGNFJICJSGBL-UVSLTFKNSA-N. The full InChI is InChI=1S/C21H25NO/c1-20-7-5-13(23)9-12(20)3-4-14-17(20)6-8-21(2)18(11-22)15-10-16(15)19(14)21/h3-4,9,14-19H,5-8,10H2,1-2H3/t14-,15+,16-,17+,18+,19-,20+,21-/m1/s1.
What are the key properties of (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile?
(1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile has a molecular weight of 307.44 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile is sourced from PubChem (CID 46234122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).