(3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

C24H34O8 — CID 10138804

IUPAC(3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC(=O)OC1C(=O)[C@]2(C)[C@@H](C(=O)O)CC[C@]2(O)C2CCC3C[C@@H](OC(C)=O)CC[C@]3(C)C12
InChIInChI=1S/C24H34O8/c1-12(25)31-15-7-9-22(3)14(11-15)5-6-16-18(22)19(32-13(2)26)20(27)23(4)17(21(28)29)8-10-24(16,23)30/h14-19,30H,5-11H2,1-4H3,(H,28,29)/t14?,15-,16?,17+,18?,19?,22-,23-,24-/m0/s1
InChIKeyLELUAHAADUHEQU-GFSIXHJFSA-N
MW450.53 g/mol
LogP2.50
Rot. Bonds3

About (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

(3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 10138804) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID10138804
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name(3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC(=O)OC1C(=O)[C@]2(C)[C@@H](C(=O)O)CC[C@]2(O)C2CCC3C[C@@H](OC(C)=O)CC[C@]3(C)C12
InChIInChI=1S/C24H34O8/c1-12(25)31-15-7-9-22(3)14(11-15)5-6-16-18(22)19(32-13(2)26)20(27)23(4)17(21(28)29)8-10-24(16,23)30/h14-19,30H,5-11H2,1-4H3,(H,28,29)/t14?,15-,16?,17+,18?,19?,22-,23-,24-/m0/s1
InChIKeyLELUAHAADUHEQU-GFSIXHJFSA-N
XLogP2.50
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
(3S,5R,8R,9S,10S,13R,14S,17S)-3-acetyloxy-14-(aminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520651
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581
[(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163058443
[(3S,5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22211668
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99600305
[(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101377902
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456

Frequently Asked Questions

What is the IUPAC name of (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 10138804) is (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is CC(=O)OC1C(=O)[C@]2(C)[C@@H](C(=O)O)CC[C@]2(O)C2CCC3C[C@@H](OC(C)=O)CC[C@]3(C)C12.
What is the InChIKey of (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is LELUAHAADUHEQU-GFSIXHJFSA-N. The full InChI is InChI=1S/C24H34O8/c1-12(25)31-15-7-9-22(3)14(11-15)5-6-16-18(22)19(32-13(2)26)20(27)23(4)17(21(28)29)8-10-24(16,23)30/h14-19,30H,5-11H2,1-4H3,(H,28,29)/t14?,15-,16?,17+,18?,19?,22-,23-,24-/m0/s1.
What are the key properties of (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
(3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 450.53 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 10138804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).