1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione

C25H32O6 — CID 25216963

IUPAC1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione
SMILESCCOC1=CC2(C)C(=CC1=O)CCC1C2=CCC2(C)C1CC[C@]2(O)C(=O)C(O)C(C)=O
InChIInChI=1S/C25H32O6/c1-5-31-20-13-23(3)15(12-19(20)27)6-7-16-17(23)8-10-24(4)18(16)9-11-25(24,30)22(29)21(28)14(2)26/h8,12-13,16,18,21,28,30H,5-7,9-11H2,1-4H3/t16?,18?,21?,23?,24?,25-/m0/s1
InChIKeySCSNCSKTTXUBNP-FNKSTCFBSA-N
MW428.53 g/mol
LogP2.83
Rot. Bonds5

About 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione

1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione (PubChem CID 25216963) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione.

Molecular Properties

Compound Name1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione
PubChem CID25216963
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione
SMILESCCOC1=CC2(C)C(=CC1=O)CCC1C2=CCC2(C)C1CC[C@]2(O)C(=O)C(O)C(C)=O
InChIInChI=1S/C25H32O6/c1-5-31-20-13-23(3)15(12-19(20)27)6-7-16-17(23)8-10-24(4)18(16)9-11-25(24,30)22(29)21(28)14(2)26/h8,12-13,16,18,21,28,30H,5-7,9-11H2,1-4H3/t16?,18?,21?,23?,24?,25-/m0/s1
InChIKeySCSNCSKTTXUBNP-FNKSTCFBSA-N
XLogP2.83
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione with MolForge

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Related Compounds

4-[2-[(10S,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 89458730
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
[(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 91288101
(8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57264087
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89458780
(8S,10S,13S,14S,17R)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;dihydrochloride
CID 67819069
2-fluoro-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 3402530
3-hydroxy-4-[(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 22819498
[2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11825533

Frequently Asked Questions

What is the IUPAC name of 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione?
The IUPAC name of 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione (CID 25216963) is 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione.
What is the SMILES notation for 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione?
The canonical SMILES for 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione is CCOC1=CC2(C)C(=CC1=O)CCC1C2=CCC2(C)C1CC[C@]2(O)C(=O)C(O)C(C)=O.
What is the InChIKey of 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione?
The InChIKey is SCSNCSKTTXUBNP-FNKSTCFBSA-N. The full InChI is InChI=1S/C25H32O6/c1-5-31-20-13-23(3)15(12-19(20)27)6-7-16-17(23)8-10-24(4)18(16)9-11-25(24,30)22(29)21(28)14(2)26/h8,12-13,16,18,21,28,30H,5-7,9-11H2,1-4H3/t16?,18?,21?,23?,24?,25-/m0/s1.
What are the key properties of 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione?
1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione has a molecular weight of 428.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione is sourced from PubChem (CID 25216963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).