3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C30H35N3O2 — CID 69045149

IUPAC3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCc1ccc(-c2cn(CCCC3CC(=O)C4(C)CCC5c6ccc(O)cc6CCC5C34)nn2)cc1
InChIInChI=1S/C30H35N3O2/c1-19-5-7-20(8-6-19)27-18-33(32-31-27)15-3-4-22-17-28(35)30(2)14-13-25-24-12-10-23(34)16-21(24)9-11-26(25)29(22)30/h5-8,10,12,16,18,22,25-26,29,34H,3-4,9,11,13-15,17H2,1-2H3
InChIKeyYEPLKWAZXKXXMO-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.09
Rot. Bonds5

About 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 69045149) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID69045149
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCc1ccc(-c2cn(CCCC3CC(=O)C4(C)CCC5c6ccc(O)cc6CCC5C34)nn2)cc1
InChIInChI=1S/C30H35N3O2/c1-19-5-7-20(8-6-19)27-18-33(32-31-27)15-3-4-22-17-28(35)30(2)14-13-25-24-12-10-23(34)16-21(24)9-11-26(25)29(22)30/h5-8,10,12,16,18,22,25-26,29,34H,3-4,9,11,13-15,17H2,1-2H3
InChIKeyYEPLKWAZXKXXMO-UHFFFAOYSA-N
XLogP6.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24964564
(8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24963844
(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24964924
(8R,9S,13S,14S,15R)-15-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24963846
(8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59742771
(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24964207
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91505535
4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 129073709
N-benzyl-4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 143047577
methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate
CID 159446750
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059
(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 69045149) is 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is Cc1ccc(-c2cn(CCCC3CC(=O)C4(C)CCC5c6ccc(O)cc6CCC5C34)nn2)cc1.
What is the InChIKey of 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is YEPLKWAZXKXXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-19-5-7-20(8-6-19)27-18-33(32-31-27)15-3-4-22-17-28(35)30(2)14-13-25-24-12-10-23(34)16-21(24)9-11-26(25)29(22)30/h5-8,10,12,16,18,22,25-26,29,34H,3-4,9,11,13-15,17H2,1-2H3.
What are the key properties of 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 469.63 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 69045149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).