(1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile

C22H29NO — CID 46234435

IUPAC(1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
SMILESCC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@]2(C)C#N
InChIInChI=1S/C22H29NO/c1-3-22-9-8-16-15-7-5-14(24)10-13(15)4-6-17(16)20(22)18-11-19(18)21(22,2)12-23/h10,15-20H,3-9,11H2,1-2H3/t15-,16+,17+,18+,19-,20+,21-,22-/m0/s1
InChIKeyAQUDQYOYWQWKKT-RCZXYKHUSA-N
MW323.48 g/mol
LogP4.90
Rot. Bonds1

About (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile

(1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile (PubChem CID 46234435) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
PubChem CID46234435
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name(1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
SMILESCC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@]2(C)C#N
InChIInChI=1S/C22H29NO/c1-3-22-9-8-16-15-7-5-14(24)10-13(15)4-6-17(16)20(22)18-11-19(18)21(22,2)12-23/h10,15-20H,3-9,11H2,1-2H3/t15-,16+,17+,18+,19-,20+,21-,22-/m0/s1
InChIKeyAQUDQYOYWQWKKT-RCZXYKHUSA-N
XLogP4.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile with MolForge

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Related Compounds

(1R,2S,3R,5S,7S,10S,11R,18S)-7-ethyl-6,18-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25127597
(1R,2R,3R,5S,6S,7S,10S,11R,14Z)-7-ethyl-14-hydroxyimino-6-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 87622623
(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
ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142561507
(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
(8R,9S,10R,13R,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6973662
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305
13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91511647
13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 74388797
(8R,9S,10R,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794963
(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 123521287
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-methoxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88834507

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile?
The IUPAC name of (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile (CID 46234435) is (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile.
What is the SMILES notation for (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile?
The canonical SMILES for (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile is CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@]2(C)C#N.
What is the InChIKey of (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile?
The InChIKey is AQUDQYOYWQWKKT-RCZXYKHUSA-N. The full InChI is InChI=1S/C22H29NO/c1-3-22-9-8-16-15-7-5-14(24)10-13(15)4-6-17(16)20(22)18-11-19(18)21(22,2)12-23/h10,15-20H,3-9,11H2,1-2H3/t15-,16+,17+,18+,19-,20+,21-,22-/m0/s1.
What are the key properties of (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile?
(1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile has a molecular weight of 323.48 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile is sourced from PubChem (CID 46234435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).