(17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C22H28O7 — CID 10319039

IUPAC(17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCCOC(=O)O[C@]1(C(=O)O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21
InChIInChI=1S/C22H28O7/c1-3-28-20(27)29-22(19(25)26)9-7-14-15-5-4-12-10-13(23)6-8-21(12,2)18(15)17(24)11-16(14)22/h6,8,10,14-18,24H,3-5,7,9,11H2,1-2H3,(H,25,26)/t14?,15?,16?,17?,18?,21?,22-/m1/s1
InChIKeyIZMIBNNSPCIQQC-HZDDBBQTSA-N
MW404.46 g/mol
LogP2.87
Rot. Bonds3

About (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 10319039) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID10319039
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCCOC(=O)O[C@]1(C(=O)O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21
InChIInChI=1S/C22H28O7/c1-3-28-20(27)29-22(19(25)26)9-7-14-15-5-4-12-10-13(23)6-8-21(12,2)18(15)17(24)11-16(14)22/h6,8,10,14-18,24H,3-5,7,9,11H2,1-2H3,(H,25,26)/t14?,15?,16?,17?,18?,21?,22-/m1/s1
InChIKeyIZMIBNNSPCIQQC-HZDDBBQTSA-N
XLogP2.87
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 121323590
(8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171137981
ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142196562
[2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57309595
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trideuterioacetate
CID 169445818
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
phenyl 4-[(8S,9S,10R,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoate
CID 67725061
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 155929110
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 10247835

Frequently Asked Questions

What is the IUPAC name of (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 10319039) is (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CCOC(=O)O[C@]1(C(=O)O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21.
What is the InChIKey of (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is IZMIBNNSPCIQQC-HZDDBBQTSA-N. The full InChI is InChI=1S/C22H28O7/c1-3-28-20(27)29-22(19(25)26)9-7-14-15-5-4-12-10-13(23)6-8-21(12,2)18(15)17(24)11-16(14)22/h6,8,10,14-18,24H,3-5,7,9,11H2,1-2H3,(H,25,26)/t14?,15?,16?,17?,18?,21?,22-/m1/s1.
What are the key properties of (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 404.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 10319039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).