(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

C23H32O6 — CID 158223991

IUPAC(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
SMILESCOC1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)C1(OC)C(=O)CO
InChIInChI=1S/C23H32O6/c1-21-8-7-14(25)9-13(21)5-6-15-16-10-19(28-3)23(29-4,18(27)12-24)22(16,2)11-17(26)20(15)21/h7-9,15-17,19-20,24,26H,5-6,10-12H2,1-4H3/t15?,16?,17?,19?,20?,21-,22-,23?/m0/s1
InChIKeyCHZAQNMDBWDTQW-ABPNMJEQSA-N
MW404.50 g/mol
LogP1.84
Rot. Bonds4

About (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

(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 (PubChem CID 158223991) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158223991
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(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
SMILESCOC1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)C1(OC)C(=O)CO
InChIInChI=1S/C23H32O6/c1-21-8-7-14(25)9-13(21)5-6-15-16-10-19(28-3)23(29-4,18(27)12-24)22(16,2)11-17(26)20(15)21/h7-9,15-17,19-20,24,26H,5-6,10-12H2,1-4H3/t15?,16?,17?,19?,20?,21-,22-,23?/m0/s1
InChIKeyCHZAQNMDBWDTQW-ABPNMJEQSA-N
XLogP1.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,2S,4R,8S,9S,11S,12R,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 26604448
(1R,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51892886
(1S,2S,4S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 12882258
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,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,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
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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)C1(OC)C(=O)CO.
What is the InChIKey of (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?
The InChIKey is CHZAQNMDBWDTQW-ABPNMJEQSA-N. The full InChI is InChI=1S/C23H32O6/c1-21-8-7-14(25)9-13(21)5-6-15-16-10-19(28-3)23(29-4,18(27)12-24)22(16,2)11-17(26)20(15)21/h7-9,15-17,19-20,24,26H,5-6,10-12H2,1-4H3/t15?,16?,17?,19?,20?,21-,22-,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.50 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158223991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).