3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C26H38O6 — CID 123562789

IUPAC3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCC12CCC3c4ccc(O)cc4C(=O)C(CCCCOCCOCCO)C3C1CCC2O
InChIInChI=1S/C26H38O6/c1-26-10-9-19-18-6-5-17(28)16-21(18)25(30)20(24(19)22(26)7-8-23(26)29)4-2-3-12-31-14-15-32-13-11-27/h5-6,16,19-20,22-24,27-29H,2-4,7-15H2,1H3
InChIKeyVMLGLBWQOLGKCC-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.67
Rot. Bonds10

About 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 123562789) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
PubChem CID123562789
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCC12CCC3c4ccc(O)cc4C(=O)C(CCCCOCCOCCO)C3C1CCC2O
InChIInChI=1S/C26H38O6/c1-26-10-9-19-18-6-5-17(28)16-21(18)25(30)20(24(19)22(26)7-8-23(26)29)4-2-3-12-31-14-15-32-13-11-27/h5-6,16,19-20,22-24,27-29H,2-4,7-15H2,1H3
InChIKeyVMLGLBWQOLGKCC-UHFFFAOYSA-N
XLogP3.67
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 90287714
(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 159579931
[(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172866354
2-[2-[2-[4-[(7R,8R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetic acid
CID 138612080
(7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 10644630
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 146358380
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid
CID 15497808
(7R,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(2-hydroxyethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 10814877
N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide
CID 177015250

Frequently Asked Questions

What is the IUPAC name of 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 123562789) is 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is CC12CCC3c4ccc(O)cc4C(=O)C(CCCCOCCOCCO)C3C1CCC2O.
What is the InChIKey of 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The InChIKey is VMLGLBWQOLGKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-26-10-9-19-18-6-5-17(28)16-21(18)25(30)20(24(19)22(26)7-8-23(26)29)4-2-3-12-31-14-15-32-13-11-27/h5-6,16,19-20,22-24,27-29H,2-4,7-15H2,1H3.
What are the key properties of 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 446.58 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 123562789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).