(2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile

C22H29NO — CID 123567882

IUPAC(2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile
SMILESCC1(C)C[C@H]2C(=CC1=O)CC1CC3CC4C1C2CC[C@]4(C)[C@@H]3C#N
InChIInChI=1S/C22H29NO/c1-21(2)10-16-12(9-19(21)24)6-14-7-13-8-17-20(14)15(16)4-5-22(17,3)18(13)11-23/h9,13-18,20H,4-8,10H2,1-3H3/t13?,14?,15?,16-,17?,18+,20?,22-/m0/s1
InChIKeyNLROHJGQUKECDO-SIELPLNUSA-N
MW323.48 g/mol
LogP4.76
Rot. Bonds

About (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile

(2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile (PubChem CID 123567882) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile
PubChem CID123567882
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name(2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile
SMILESCC1(C)C[C@H]2C(=CC1=O)CC1CC3CC4C1C2CC[C@]4(C)[C@@H]3C#N
InChIInChI=1S/C22H29NO/c1-21(2)10-16-12(9-19(21)24)6-14-7-13-8-17-20(14)15(16)4-5-22(17,3)18(13)11-23/h9,13-18,20H,4-8,10H2,1-3H3/t13?,14?,15?,16-,17?,18+,20?,22-/m0/s1
InChIKeyNLROHJGQUKECDO-SIELPLNUSA-N
XLogP4.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile with MolForge

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Related Compounds

(7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 123172861
(7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25124607
[(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 70121570
(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
(7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 90979259
13-methyl-3-oxospiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-carbonitrile
CID 90714263
(1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile
CID 123310373
(7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87963576
(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-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile
CID 91223735
(8R,9S,10R,13S,14S)-17-hydroxy-13-methyl-7-prop-1-enyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57254417

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile?
The IUPAC name of (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile (CID 123567882) is (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile.
What is the SMILES notation for (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile?
The canonical SMILES for (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile is CC1(C)C[C@H]2C(=CC1=O)CC1CC3CC4C1C2CC[C@]4(C)[C@@H]3C#N.
What is the InChIKey of (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile?
The InChIKey is NLROHJGQUKECDO-SIELPLNUSA-N. The full InChI is InChI=1S/C22H29NO/c1-21(2)10-16-12(9-19(21)24)6-14-7-13-8-17-20(14)15(16)4-5-22(17,3)18(13)11-23/h9,13-18,20H,4-8,10H2,1-3H3/t13?,14?,15?,16-,17?,18+,20?,22-/m0/s1.
What are the key properties of (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile?
(2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile has a molecular weight of 323.48 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile is sourced from PubChem (CID 123567882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).