(2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one

C25H33NO2 — CID 89115322

IUPAC(2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
SMILESCCC12CCC3C4CCC(=O)C=C4[C@@H]4C[C@@H]4C3C1C1C[C@@H]1[C@@]2(C)/C=C\CN=O
InChIInChI=1S/C25H33NO2/c1-3-25-9-7-16-15-6-5-14(27)11-17(15)18-12-19(18)22(16)23(25)20-13-21(20)24(25,2)8-4-10-26-28/h4,8,11,15-16,18-23H,3,5-7,9-10,12-13H2,1-2H3/b8-4-/t15?,16?,18-,19-,20?,21-,22?,23?,24+,25?/m0/s1
InChIKeyRHRKROGKWKELPX-WDPNPNNCSA-N
MW379.54 g/mol
LogP5.56
Rot. Bonds4

About (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one

(2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one (PubChem CID 89115322) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one.

Molecular Properties

Compound Name(2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
PubChem CID89115322
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name(2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
SMILESCCC12CCC3C4CCC(=O)C=C4[C@@H]4C[C@@H]4C3C1C1C[C@@H]1[C@@]2(C)/C=C\CN=O
InChIInChI=1S/C25H33NO2/c1-3-25-9-7-16-15-6-5-14(27)11-17(15)18-12-19(18)22(16)23(25)20-13-21(20)24(25,2)8-4-10-26-28/h4,8,11,15-16,18-23H,3,5-7,9-10,12-13H2,1-2H3/b8-4-/t15?,16?,18-,19-,20?,21-,22?,23?,24+,25?/m0/s1
InChIKeyRHRKROGKWKELPX-WDPNPNNCSA-N
XLogP5.56
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one with MolForge

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Related Compounds

(1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile
CID 46235360
(1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 70625929
(10R,14S,15S,16S)-14-ethyl-7-methylidenespiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,2'-oxolane]
CID 160962926
(Z)-3-[(1R,2S,3R,5R,6S,7S,10S,11R,18S)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844954
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844210
(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
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18S)-7-ethyl-6-hydroxy-18-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844348
(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
[(Z)-2-[(1R,2S,3S,5S,6R,7S,10S,11R,18S)-18-ethenyl-7-ethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]ethenyl] hydrogen carbonate
CID 89075197
(5S,7'S,11'R)-18'-ethenyl-7'-ethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612687
(3'S,5'S,7'S)-18'-ethenyl-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 143827853
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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one?
The IUPAC name of (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one (CID 89115322) is (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one.
What is the SMILES notation for (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one?
The canonical SMILES for (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one is CCC12CCC3C4CCC(=O)C=C4[C@@H]4C[C@@H]4C3C1C1C[C@@H]1[C@@]2(C)/C=C\CN=O.
What is the InChIKey of (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one?
The InChIKey is RHRKROGKWKELPX-WDPNPNNCSA-N. The full InChI is InChI=1S/C25H33NO2/c1-3-25-9-7-16-15-6-5-14(27)11-17(15)18-12-19(18)22(16)23(25)20-13-21(20)24(25,2)8-4-10-26-28/h4,8,11,15-16,18-23H,3,5-7,9-10,12-13H2,1-2H3/b8-4-/t15?,16?,18-,19-,20?,21-,22?,23?,24+,25?/m0/s1.
What are the key properties of (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one?
(2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one has a molecular weight of 379.54 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one is sourced from PubChem (CID 89115322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).