5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile

C25H35NO2 — CID 175155306

IUPAC5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile
SMILESCC(CCCC#N)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H35NO2/c1-15(6-4-5-13-26)17-7-8-18-21-19(10-12-24(17,18)2)25(3)11-9-16(27)14-20(25)22-23(21)28-22/h14-15,17-19,21-23H,4-12H2,1-3H3/t15?,17-,18+,19+,21+,22-,23+,24-,25-/m1/s1
InChIKeyBCBZYWWNNULWTB-OIFCPEBWSA-N
MW381.56 g/mol
LogP5.45
Rot. Bonds4

About 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile

5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile (PubChem CID 175155306) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile.

Molecular Properties

Compound Name5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile
PubChem CID175155306
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile
SMILESCC(CCCC#N)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H35NO2/c1-15(6-4-5-13-26)17-7-8-18-21-19(10-12-24(17,18)2)25(3)11-9-16(27)14-20(25)22-23(21)28-22/h14-15,17-19,21-23H,4-12H2,1-3H3/t15?,17-,18+,19+,21+,22-,23+,24-,25-/m1/s1
InChIKeyBCBZYWWNNULWTB-OIFCPEBWSA-N
XLogP5.45
TPSA53.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile with MolForge

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Related Compounds

(2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 147067643
(1S,2R,4S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 87182145
(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 42631681
2-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl acetate
CID 175147387
ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate
CID 121358220
(1S,10R,11S,14R,15R,18S)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one;(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 158458869
(1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one
CID 143166242
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148
7,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22620839
(6S,7S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-triphenylstannyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 15011084
(7R,8R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125031320
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5284267

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile?
The IUPAC name of 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile (CID 175155306) is 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile.
What is the SMILES notation for 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile?
The canonical SMILES for 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile is CC(CCCC#N)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile?
The InChIKey is BCBZYWWNNULWTB-OIFCPEBWSA-N. The full InChI is InChI=1S/C25H35NO2/c1-15(6-4-5-13-26)17-7-8-18-21-19(10-12-24(17,18)2)25(3)11-9-16(27)14-20(25)22-23(21)28-22/h14-15,17-19,21-23H,4-12H2,1-3H3/t15?,17-,18+,19+,21+,22-,23+,24-,25-/m1/s1.
What are the key properties of 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile?
5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile has a molecular weight of 381.56 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile is sourced from PubChem (CID 175155306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).