N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine

C29H45NO2 — CID 634897

IUPACN-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine
SMILESC=C1/C(=N/C2CCCCC2)OC2CC3C4CCC5CC(OC)CCC5(C)C4CCC3(C)C12
InChIInChI=1S/C29H45NO2/c1-18-26-25(32-27(18)30-20-8-6-5-7-9-20)17-24-22-11-10-19-16-21(31-4)12-14-28(19,2)23(22)13-15-29(24,26)3/h19-26H,1,5-17H2,2-4H3/b30-27-
InChIKeyNSWUEEOOGGQAED-IKPAITLHSA-N
MW439.68 g/mol
LogP6.96
Rot. Bonds2

About N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine

N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine (PubChem CID 634897) has the molecular formula C29H45NO2 and a molecular weight of 439.68 g/mol. Its IUPAC name is N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine.

Molecular Properties

Compound NameN-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine
PubChem CID634897
Molecular FormulaC29H45NO2
Molecular Weight439.68 g/mol
Exact Mass439.35
IUPAC NameN-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine
SMILESC=C1/C(=N/C2CCCCC2)OC2CC3C4CCC5CC(OC)CCC5(C)C4CCC3(C)C12
InChIInChI=1S/C29H45NO2/c1-18-26-25(32-27(18)30-20-8-6-5-7-9-20)17-24-22-11-10-19-16-21(31-4)12-14-28(19,2)23(22)13-15-29(24,26)3/h19-26H,1,5-17H2,2-4H3/b30-27-
InChIKeyNSWUEEOOGGQAED-IKPAITLHSA-N
XLogP6.96
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine with MolForge

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Related Compounds

(3R,5S,8S,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69245818
(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
(3S,5S,8S,9R,10S,13R,14S,16S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 50989077
1-[(8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154219868
1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone
CID 142981720
(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 171119326
(4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane
CID 145221595
(8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54333184
[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
(1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol
CID 10789655
(1S,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol
CID 10623371
[(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate
CID 99568638

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine?
The IUPAC name of N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine (CID 634897) is N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine.
What is the SMILES notation for N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine?
The canonical SMILES for N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine is C=C1/C(=N/C2CCCCC2)OC2CC3C4CCC5CC(OC)CCC5(C)C4CCC3(C)C12.
What is the InChIKey of N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine?
The InChIKey is NSWUEEOOGGQAED-IKPAITLHSA-N. The full InChI is InChI=1S/C29H45NO2/c1-18-26-25(32-27(18)30-20-8-6-5-7-9-20)17-24-22-11-10-19-16-21(31-4)12-14-28(19,2)23(22)13-15-29(24,26)3/h19-26H,1,5-17H2,2-4H3/b30-27-.
What are the key properties of N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine?
N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine has a molecular weight of 439.68 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-16-methoxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-imine is sourced from PubChem (CID 634897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).