1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone

C27H42N2O2 — CID 145065218

IUPAC1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCOCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4ccnc4C)CCC32)C1
InChIInChI=1S/C27H42N2O2/c1-18-28-13-14-29(18)16-25(30)24-8-7-22-21-6-5-20-15-19(17-31-4)9-11-26(20,2)23(21)10-12-27(22,24)3/h13-14,19-24H,5-12,15-17H2,1-4H3
InChIKeyZQBXEXHQLVWZRA-UHFFFAOYSA-N
MW426.65 g/mol
LogP5.68
Rot. Bonds5

About 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone

1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 145065218) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone
PubChem CID145065218
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCOCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4ccnc4C)CCC32)C1
InChIInChI=1S/C27H42N2O2/c1-18-28-13-14-29(18)16-25(30)24-8-7-22-21-6-5-20-15-19(17-31-4)9-11-26(20,2)23(21)10-12-27(22,24)3/h13-14,19-24H,5-12,15-17H2,1-4H3
InChIKeyZQBXEXHQLVWZRA-UHFFFAOYSA-N
XLogP5.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone with MolForge

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Related Compounds

1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
CID 145065224
1-[2-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-2-carbaldehyde
CID 87843320
CID 162737067
CID 162737067
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 160870071
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 69464289
3-(ethoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 145443051
10-ethyl-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 155733298
1-[(1S,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-purin-9-ylethanone
CID 166841757
1-[3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 164601326
2-hydroxy-1-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10125848
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 174158816
1-[(3S,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 176777019

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone (CID 145065218) is 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone is COCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4ccnc4C)CCC32)C1.
What is the InChIKey of 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone?
The InChIKey is ZQBXEXHQLVWZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-18-28-13-14-29(18)16-25(30)24-8-7-22-21-6-5-20-15-19(17-31-4)9-11-26(20,2)23(21)10-12-27(22,24)3/h13-14,19-24H,5-12,15-17H2,1-4H3.
What are the key properties of 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone?
1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 426.65 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 145065218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).