(2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid

C25H36O7 — CID 99571227

IUPAC(2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](OC(C)=O)C(=O)O)[C@@]4(C)CC(=O)[C@@H]32)C1
InChIInChI=1S/C25H36O7/c1-13(26)31-16-9-10-24(3)15(11-16)5-6-17-18-7-8-19(22(23(29)30)32-14(2)27)25(18,4)12-20(28)21(17)24/h15-19,21-22H,5-12H2,1-4H3,(H,29,30)/t15-,16+,17-,18-,19+,21+,22-,24-,25-/m0/s1
InChIKeyUQDCTELYBPUWFG-KJEMLFHPSA-N
MW448.56 g/mol
LogP3.77
Rot. Bonds4

About (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid

(2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 99571227) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID99571227
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name(2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](OC(C)=O)C(=O)O)[C@@]4(C)CC(=O)[C@@H]32)C1
InChIInChI=1S/C25H36O7/c1-13(26)31-16-9-10-24(3)15(11-16)5-6-17-18-7-8-19(22(23(29)30)32-14(2)27)25(18,4)12-20(28)21(17)24/h15-19,21-22H,5-12H2,1-4H3,(H,29,30)/t15-,16+,17-,18-,19+,21+,22-,24-,25-/m0/s1
InChIKeyUQDCTELYBPUWFG-KJEMLFHPSA-N
XLogP3.77
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid with MolForge

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Related Compounds

[(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
[(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-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 125034944
methyl (4R)-4-[(3S,5S,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922942
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-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 99573683
[(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-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 124897186
[(3R,5S,8S,9S,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-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 99566860
methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 124915136
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281
(2S)-2-[(3R,5S,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 99601059
[(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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 125029932
[(3R,5S,8S,9R,10S,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029735
[(3R,5R,8S,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid (CID 99571227) is (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](OC(C)=O)C(=O)O)[C@@]4(C)CC(=O)[C@@H]32)C1.
What is the InChIKey of (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is UQDCTELYBPUWFG-KJEMLFHPSA-N. The full InChI is InChI=1S/C25H36O7/c1-13(26)31-16-9-10-24(3)15(11-16)5-6-17-18-7-8-19(22(23(29)30)32-14(2)27)25(18,4)12-20(28)21(17)24/h15-19,21-22H,5-12H2,1-4H3,(H,29,30)/t15-,16+,17-,18-,19+,21+,22-,24-,25-/m0/s1.
What are the key properties of (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
(2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 448.56 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 99571227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).