(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

C24H31NO — CID 25126299

IUPAC(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
SMILESC[C@]1(C#N)[C@H]2C[C@H]2[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@H]1CCC(=O)C=C1C[C@@H]3C1CC1
InChIInChI=1S/C24H31NO/c1-23-8-7-17-16-6-5-15(26)9-14(16)10-18(13-3-4-13)21(17)22(23)19-11-20(19)24(23,2)12-25/h9,13,16-22H,3-8,10-11H2,1-2H3/t16-,17+,18+,19+,20-,21-,22-,23-,24-/m0/s1
InChIKeyJHCXBSMHMQTOHZ-APVLUMTDSA-N
MW349.52 g/mol
LogP5.15
Rot. Bonds1

About (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

(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 (PubChem CID 25126299) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25126299
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name(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
SMILESC[C@]1(C#N)[C@H]2C[C@H]2[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@H]1CCC(=O)C=C1C[C@@H]3C1CC1
InChIInChI=1S/C24H31NO/c1-23-8-7-17-16-6-5-15(26)9-14(16)10-18(13-3-4-13)21(17)22(23)19-11-20(19)24(23,2)12-25/h9,13,16-22H,3-8,10-11H2,1-2H3/t16-,17+,18+,19+,20-,21-,22-,23-,24-/m0/s1
InChIKeyJHCXBSMHMQTOHZ-APVLUMTDSA-N
XLogP5.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(5S,7'S,18'S)-18'-cyclopropyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612712
(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
[(Z)-2-[(1R,2S,3S,5S,6R,7S,10S,11R,18R)-18-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]ethenyl] hydrogen carbonate
CID 70893491
(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)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 46234435
(2S,7'S,11'R)-7',18'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 70801922
(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R,18'S)-18'-cyclopropyl-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092637
9-cyclopropyl-7-ethyl-7-methyl-8-propyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70992227
3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-18-cyclopropyl-7-ethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
CID 68778250
(5S,7'S,11'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109813
(1'R,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109811

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(C#N)[C@H]2C[C@H]2[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@H]1CCC(=O)C=C1C[C@@H]3C1CC1.
What is the InChIKey of (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?
The InChIKey is JHCXBSMHMQTOHZ-APVLUMTDSA-N. The full InChI is InChI=1S/C24H31NO/c1-23-8-7-17-16-6-5-15(26)9-14(16)10-18(13-3-4-13)21(17)22(23)19-11-20(19)24(23,2)12-25/h9,13,16-22H,3-8,10-11H2,1-2H3/t16-,17+,18+,19+,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 349.52 g/mol, XLogP of 5.15, 1 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,18R)-18-cyclopropyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile is sourced from PubChem (CID 25126299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).