2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid

C23H32O5 — CID 91251152

IUPAC2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC(=O)[C@]1(CC(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC(O)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O5/c1-13(24)23(12-20(27)28)9-7-17-16-5-4-14-10-15(25)11-19(26)22(14,3)18(16)6-8-21(17,23)2/h10,16-19,26H,4-9,11-12H2,1-3H3,(H,27,28)/t16-,17-,18-,19?,21-,22-,23+/m0/s1
InChIKeyZYVBNHLFUGRKCR-FAKPQCHESA-N
MW388.50 g/mol
LogP3.54
Rot. Bonds3

About 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid

2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 91251152) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID91251152
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC(=O)[C@]1(CC(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC(O)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O5/c1-13(24)23(12-20(27)28)9-7-17-16-5-4-14-10-15(25)11-19(26)22(14,3)18(16)6-8-21(17,23)2/h10,16-19,26H,4-9,11-12H2,1-3H3,(H,27,28)/t16-,17-,18-,19?,21-,22-,23+/m0/s1
InChIKeyZYVBNHLFUGRKCR-FAKPQCHESA-N
XLogP3.54
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 67548910
(1R,8S,10R,13S,17S)-1,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70987820
(8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68720780
(8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91291163
(1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70407852
(1R,8S,9S,10R,13S,14S,17S)-1-hydroxy-17-(2-hydroxyacetyl)-10-methyl-13-propa-1,2-dienyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88742947
2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 22819510
11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid
CID 67958659
[(8R,9S,10R,13S,14S,17R)-17-acetyl-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
CID 70495207
4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]oxy]-4-oxobutanoic acid
CID 174842222
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid (CID 91251152) is 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid is CC(=O)[C@]1(CC(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC(O)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is ZYVBNHLFUGRKCR-FAKPQCHESA-N. The full InChI is InChI=1S/C23H32O5/c1-13(24)23(12-20(27)28)9-7-17-16-5-4-14-10-15(25)11-19(26)22(14,3)18(16)6-8-21(17,23)2/h10,16-19,26H,4-9,11-12H2,1-3H3,(H,27,28)/t16-,17-,18-,19?,21-,22-,23+/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 388.50 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 91251152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).