(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

C21H27NO — CID 68769757

IUPAC(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
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3[C@H]4C[C@H]4C(C#N)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H27NO/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/h9,14-19H,3-8,10H2,1-2H3/t14-,15-,16+,17+,18?,19-,20+,21-/m1/s1
InChIKeyMACBGHWMZKVQGZ-WEPSMLOMSA-N
MW309.45 g/mol
LogP4.51
Rot. Bonds

About (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

(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 (PubChem CID 68769757) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68769757
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(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
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3[C@H]4C[C@H]4C(C#N)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H27NO/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/h9,14-19H,3-8,10H2,1-2H3/t14-,15-,16+,17+,18?,19-,20+,21-/m1/s1
InChIKeyMACBGHWMZKVQGZ-WEPSMLOMSA-N
XLogP4.51
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(6S,7S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25126602
(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
(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
(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
(8R,9S,10R,13S,14S,15R,17S)-17-hydroxy-10,13,15-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18655913
(8R,9S,10R,12S,13R,14S,15S)-12,15-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99573715
(7S,11R)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6,14-dione
CID 143801849
(8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 13215786
[(8R,9S,10R,13S,14S,17S)-15-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 172832245
(8R,9S,10R,13S,14S,16S,17S)-16-chloro-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99574603
(8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162890922
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3[C@H]4C[C@H]4C(C#N)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is MACBGHWMZKVQGZ-WEPSMLOMSA-N. The full InChI is InChI=1S/C21H27NO/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/h9,14-19H,3-8,10H2,1-2H3/t14-,15-,16+,17+,18?,19-,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 309.45 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68769757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).