(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

C22H30N2O — CID 87622623

IUPAC(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
SMILESCC[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@]2(C)C#N
InChIInChI=1S/C22H30N2O/c1-3-22-9-8-16-15-7-5-14(24-25)10-13(15)4-6-17(16)20(22)18-11-19(18)21(22,2)12-23/h10,15-20,25H,3-9,11H2,1-2H3/b24-14-/t15-,16+,17+,18+,19-,20+,21-,22-/m0/s1
InChIKeyJQIGOUCIBDSJAL-JJILFHGPSA-N
MW338.50 g/mol
LogP5.17
Rot. Bonds1

About (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

(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 (PubChem CID 87622623) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87622623
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name(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
SMILESCC[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@]2(C)C#N
InChIInChI=1S/C22H30N2O/c1-3-22-9-8-16-15-7-5-14(24-25)10-13(15)4-6-17(16)20(22)18-11-19(18)21(22,2)12-23/h10,15-20,25H,3-9,11H2,1-2H3/b24-14-/t15-,16+,17+,18+,19-,20+,21-,22-/m0/s1
InChIKeyJQIGOUCIBDSJAL-JJILFHGPSA-N
XLogP5.17
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine
CID 58092661
(3E,13S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154731453
(3E,8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 87732189
(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
CID 59617856
CID 59617856
(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 58109791
(7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate
CID 89172704
[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 143324827
[(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 177422934
CID 123179023
CID 123179023
(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 90049355

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\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,14Z)-7-ethyl-14-hydroxyimino-6-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile?
The InChIKey is JQIGOUCIBDSJAL-JJILFHGPSA-N. The full InChI is InChI=1S/C22H30N2O/c1-3-22-9-8-16-15-7-5-14(24-25)10-13(15)4-6-17(16)20(22)18-11-19(18)21(22,2)12-23/h10,15-20,25H,3-9,11H2,1-2H3/b24-14-/t15-,16+,17+,18+,19-,20+,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 338.50 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87622623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).