(10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C26H38O6 — CID 42619747

IUPAC(10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCCC(C)O[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C26H38O6/c1-5-6-15(2)32-22-12-19-18-8-7-16-11-17(28)9-10-24(16,3)23(18)20(29)13-25(19,4)26(22,31)21(30)14-27/h9-11,15,18-20,22-23,27,29,31H,5-8,12-14H2,1-4H3/t15?,18?,19?,20?,22-,23?,24+,25+,26-/m1/s1
InChIKeyMNPJPGLNZBITHP-MOXNMAIDSA-N
MW446.58 g/mol
LogP2.74
Rot. Bonds6

About (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 42619747) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID42619747
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCCC(C)O[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C26H38O6/c1-5-6-15(2)32-22-12-19-18-8-7-16-11-17(28)9-10-24(16,3)23(18)20(29)13-25(19,4)26(22,31)21(30)14-27/h9-11,15,18-20,22-23,27,29,31H,5-8,12-14H2,1-4H3/t15?,18?,19?,20?,22-,23?,24+,25+,26-/m1/s1
InChIKeyMNPJPGLNZBITHP-MOXNMAIDSA-N
XLogP2.74
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123526415
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
(8S,9S,10R,13S,14S,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22883497
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate
CID 88831867
(8S,9S,10R,13S,14S,16S,17R)-16-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18657711
(10R,13S)-11-hydroxy-17-(2-hydroxyacetyl)-16,17-dimethoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 158223991
[2-[(8R,9R,10R,11S,13S,14R,16R,17R)-16-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036563
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-(2-methylprop-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22791781
[2-oxo-2-[(10R,11S,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylpropanoate
CID 24965328
(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70822228

Frequently Asked Questions

What is the IUPAC name of (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 42619747) is (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CCCC(C)O[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MNPJPGLNZBITHP-MOXNMAIDSA-N. The full InChI is InChI=1S/C26H38O6/c1-5-6-15(2)32-22-12-19-18-8-7-16-11-17(28)9-10-24(16,3)23(18)20(29)13-25(19,4)26(22,31)21(30)14-27/h9-11,15,18-20,22-23,27,29,31H,5-8,12-14H2,1-4H3/t15?,18?,19?,20?,22-,23?,24+,25+,26-/m1/s1.
What are the key properties of (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 446.58 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 42619747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).