3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C21H28O2 — CID 144765022

IUPAC3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCC1CC(=O)C2(C)CCC3c4ccc(O)cc4CCC3C12
InChIInChI=1S/C21H28O2/c1-3-4-14-12-19(23)21(2)10-9-17-16-8-6-15(22)11-13(16)5-7-18(17)20(14)21/h6,8,11,14,17-18,20,22H,3-5,7,9-10,12H2,1-2H3
InChIKeyATMNIKAGMAOFIM-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.84
Rot. Bonds2

About 3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 144765022) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID144765022
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCC1CC(=O)C2(C)CCC3c4ccc(O)cc4CCC3C12
InChIInChI=1S/C21H28O2/c1-3-4-14-12-19(23)21(2)10-9-17-16-8-6-15(22)11-13(16)5-7-18(17)20(14)21/h6,8,11,14,17-18,20,22H,3-5,7,9-10,12H2,1-2H3
InChIKeyATMNIKAGMAOFIM-UHFFFAOYSA-N
XLogP4.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-amino-3-[4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
CID 143047643
(8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66623924
(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
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-[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
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
(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)-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,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
4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide
CID 87181879
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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-13-methyl-15-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-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 144765022) is 3-hydroxy-13-methyl-15-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-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-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCCC1CC(=O)C2(C)CCC3c4ccc(O)cc4CCC3C12.
What is the InChIKey of 3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ATMNIKAGMAOFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-4-14-12-19(23)21(2)10-9-17-16-8-6-15(22)11-13(16)5-7-18(17)20(14)21/h6,8,11,14,17-18,20,22H,3-5,7,9-10,12H2,1-2H3.
What are the key properties of 3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 312.45 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 144765022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).