[10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol

C23H41NO — CID 551701

IUPAC[10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
SMILESCNC(C)(C)C1CCC2C3CCC4CCCCC4(C)C3CCC21CO
InChIInChI=1S/C23H41NO/c1-21(2,24-4)20-11-10-19-17-9-8-16-7-5-6-13-22(16,3)18(17)12-14-23(19,20)15-25/h16-20,24-25H,5-15H2,1-4H3
InChIKeyVDAUJIQXUMWXEG-UHFFFAOYSA-N
MW347.59 g/mol
LogP5.01
Rot. Bonds3

About [10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol

[10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol (PubChem CID 551701) has the molecular formula C23H41NO and a molecular weight of 347.59 g/mol. Its IUPAC name is [10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol.

Molecular Properties

Compound Name[10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
PubChem CID551701
Molecular FormulaC23H41NO
Molecular Weight347.59 g/mol
Exact Mass347.32
IUPAC Name[10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
SMILESCNC(C)(C)C1CCC2C3CCC4CCCCC4(C)C3CCC21CO
InChIInChI=1S/C23H41NO/c1-21(2,24-4)20-11-10-19-17-9-8-16-7-5-6-13-22(16,3)18(17)12-14-23(19,20)15-25/h16-20,24-25H,5-15H2,1-4H3
InChIKeyVDAUJIQXUMWXEG-UHFFFAOYSA-N
XLogP5.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 173088711
(5S,10R,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981610
1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 22213858
11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadecane
CID 172568187
(5R,6R,13S,18R)-13-methyl-6-propylpentacyclo[10.8.0.02,9.05,9.013,18]icosane
CID 123728244
3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid
CID 143867871
(2S)-2-[(8R,9S,10S,13S,14S,17S)-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-hydroxybutanoic acid
CID 154116049
1-(13-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 171642602
(8R,9S,10S,13S,14S)-13-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 70066274
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
4-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4,4-trihydroxybutanoic acid
CID 154520914
(2R,3R)-2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptane-2,3-diol
CID 25180378

Frequently Asked Questions

What is the IUPAC name of [10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol?
The IUPAC name of [10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol (CID 551701) is [10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol.
What is the SMILES notation for [10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol?
The canonical SMILES for [10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol is CNC(C)(C)C1CCC2C3CCC4CCCCC4(C)C3CCC21CO.
What is the InChIKey of [10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol?
The InChIKey is VDAUJIQXUMWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO/c1-21(2,24-4)20-11-10-19-17-9-8-16-7-5-6-13-22(16,3)18(17)12-14-23(19,20)15-25/h16-20,24-25H,5-15H2,1-4H3.
What are the key properties of [10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol?
[10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol has a molecular weight of 347.59 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol is sourced from PubChem (CID 551701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).