N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide

C25H35NO2 — CID 163105493

IUPACN-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide
SMILESC=C1C(N(C)C=O)CCC23CC24CCC2(C)C(C(C)=O)=CCC2(C)C4CCC13
InChIInChI=1S/C25H35NO2/c1-16-18-6-7-21-23(4)10-8-19(17(2)28)22(23,3)12-13-25(21)14-24(18,25)11-9-20(16)26(5)15-27/h8,15,18,20-21H,1,6-7,9-14H2,2-5H3
InChIKeyPEGHGSZQFPWEFQ-UHFFFAOYSA-N
MW381.56 g/mol
LogP4.92
Rot. Bonds3

About N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide

N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide (PubChem CID 163105493) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide.

Molecular Properties

Compound NameN-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide
PubChem CID163105493
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC NameN-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide
SMILESC=C1C(N(C)C=O)CCC23CC24CCC2(C)C(C(C)=O)=CCC2(C)C4CCC13
InChIInChI=1S/C25H35NO2/c1-16-18-6-7-21-23(4)10-8-19(17(2)28)22(23,3)12-13-25(21)14-24(18,25)11-9-20(16)26(5)15-27/h8,15,18,20-21H,1,6-7,9-14H2,2-5H3
InChIKeyPEGHGSZQFPWEFQ-UHFFFAOYSA-N
XLogP4.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NZ)-N-[1-[(1S,3R,6S,8R,11S,12S,16S)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethylidene]hydroxylamine
CID 139380730
[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate
CID 139380721
tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde
CID 161348029
(1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
CID 25104577
(1S,3S,6R,11R,15R,16S)-12,16-dimethyl-6-(methylamino)-15-[1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 23912032
1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone
CID 90345883
1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71129531
(1S,3R,6S,12S,15E,16S)-15-butan-2-ylidene-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 140599437
[(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 89232810
acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine
CID 142335404
1-(4,4,6,6-tetramethylcyclohexen-1-yl)ethanone
CID 163321522
1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
CID 85170697

Frequently Asked Questions

What is the IUPAC name of N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide?
The IUPAC name of N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide (CID 163105493) is N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide.
What is the SMILES notation for N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide?
The canonical SMILES for N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide is C=C1C(N(C)C=O)CCC23CC24CCC2(C)C(C(C)=O)=CCC2(C)C4CCC13.
What is the InChIKey of N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide?
The InChIKey is PEGHGSZQFPWEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-16-18-6-7-21-23(4)10-8-19(17(2)28)22(23,3)12-13-25(21)14-24(18,25)11-9-20(16)26(5)15-27/h8,15,18,20-21H,1,6-7,9-14H2,2-5H3.
What are the key properties of N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide?
N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide has a molecular weight of 381.56 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide is sourced from PubChem (CID 163105493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).