(8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

C22H28O4 — CID 129233103

IUPAC(8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2C(O)C[C@]2(C)C(C(=O)CO)=CCC12
InChIInChI=1S/C22H28O4/c1-12-9-21(2)13(8-17(12)24)4-5-14-15-6-7-16(19(26)11-23)22(15,3)10-18(25)20(14)21/h7-9,14-15,18,20,23,25H,4-6,10-11H2,1-3H3/t14-,15?,18?,20?,21-,22-/m0/s1
InChIKeyMXRCKLBBHBCZBF-IJEBPGPASA-N
MW356.46 g/mol
LogP2.75
Rot. Bonds2

About (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

(8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129233103) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID129233103
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2C(O)C[C@]2(C)C(C(=O)CO)=CCC12
InChIInChI=1S/C22H28O4/c1-12-9-21(2)13(8-17(12)24)4-5-14-15-6-7-16(19(26)11-23)22(15,3)10-18(25)20(14)21/h7-9,14-15,18,20,23,25H,4-6,10-11H2,1-3H3/t14-,15?,18?,20?,21-,22-/m0/s1
InChIKeyMXRCKLBBHBCZBF-IJEBPGPASA-N
XLogP2.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57027223
(8S,9S,10R,13S,14S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 56982140
[2-[(8S,9S,10R,11R,13S,14S)-11-hydroxy-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 154220185
[2-[(8R,9R,10R,11S,13S,14R)-11-acetyloxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124900443
(8R,9R,10S,11S,13S,14R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124899178
(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70580639
9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 630294
ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
CID 91606889
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 91519810
(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123799041
[(8S,9S,10R,11S,13S,14S)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 67906065
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686

Frequently Asked Questions

What is the IUPAC name of (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (CID 129233103) is (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2C(O)C[C@]2(C)C(C(=O)CO)=CCC12.
What is the InChIKey of (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MXRCKLBBHBCZBF-IJEBPGPASA-N. The full InChI is InChI=1S/C22H28O4/c1-12-9-21(2)13(8-17(12)24)4-5-14-15-6-7-16(19(26)11-23)22(15,3)10-18(25)20(14)21/h7-9,14-15,18,20,23,25H,4-6,10-11H2,1-3H3/t14-,15?,18?,20?,21-,22-/m0/s1.
What are the key properties of (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
(8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 356.46 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129233103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).