N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

C31H47NO2 — CID 145442928

IUPACN-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCCOCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)N(C)Cc4ccccc4)CCC32)C1
InChIInChI=1S/C31H47NO2/c1-5-34-21-23-15-17-30(2)24(19-23)11-12-25-26-13-14-28(31(26,3)18-16-27(25)30)29(33)32(4)20-22-9-7-6-8-10-22/h6-10,23-28H,5,11-21H2,1-4H3
InChIKeyXMWOKBVZMVUJPU-UHFFFAOYSA-N
MW465.72 g/mol
LogP6.96
Rot. Bonds6

About N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 145442928) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID145442928
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC NameN-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCCOCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)N(C)Cc4ccccc4)CCC32)C1
InChIInChI=1S/C31H47NO2/c1-5-34-21-23-15-17-30(2)24(19-23)11-12-25-26-13-14-28(31(26,3)18-16-27(25)30)29(33)32(4)20-22-9-7-6-8-10-22/h6-10,23-28H,5,11-21H2,1-4H3
InChIKeyXMWOKBVZMVUJPU-UHFFFAOYSA-N
XLogP6.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

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
[(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol
CID 70072648
2-(N-methylanilino)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145443157
(3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750639
(E)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylmethoxy-2-trimethylsilyloxyethanimine
CID 101281679
1-[(3R,5R,8R,9S,10S,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-phenylethanone
CID 166762989
(17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 145443127
[(5S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate
CID 45036094
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(phenylmethoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 68946835
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
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-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10597607

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (CID 145442928) is N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is CCOCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)N(C)Cc4ccccc4)CCC32)C1.
What is the InChIKey of N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is XMWOKBVZMVUJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO2/c1-5-34-21-23-15-17-30(2)24(19-23)11-12-25-26-13-14-28(31(26,3)18-16-27(25)30)29(33)32(4)20-22-9-7-6-8-10-22/h6-10,23-28H,5,11-21H2,1-4H3.
What are the key properties of N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 465.72 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(ethoxymethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 145442928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).