3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

C27H38O5S — CID 88685751

IUPAC3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC(C)(C)C(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)O)[C@H]12
InChIInChI=1S/C27H38O5S/c1-24(2,3)23(31)33-20-15-16-14-17(28)6-10-25(16,4)18-7-11-26(5)19(22(18)20)8-12-27(26,32)13-9-21(29)30/h7,11,14,18-20,22,32H,6,8-10,12-13,15H2,1-5H3,(H,29,30)/t18-,19-,20+,22+,25-,26-,27+/m0/s1
InChIKeyDSDXJMNGTRLREY-IXBXZANLSA-N
MW474.66 g/mol
LogP5.17
Rot. Bonds4

About 3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 88685751) has the molecular formula C27H38O5S and a molecular weight of 474.66 g/mol. Its IUPAC name is 3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID88685751
Molecular FormulaC27H38O5S
Molecular Weight474.66 g/mol
Exact Mass474.24
IUPAC Name3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC(C)(C)C(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)O)[C@H]12
InChIInChI=1S/C27H38O5S/c1-24(2,3)23(31)33-20-15-16-14-17(28)6-10-25(16,4)18-7-11-26(5)19(22(18)20)8-12-27(26,32)13-9-21(29)30/h7,11,14,18-20,22,32H,6,8-10,12-13,15H2,1-5H3,(H,29,30)/t18-,19-,20+,22+,25-,26-,27+/m0/s1
InChIKeyDSDXJMNGTRLREY-IXBXZANLSA-N
XLogP5.17
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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

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Related Compounds

3-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88695623
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate
CID 70465665
3-[(7R,8R,9S,10R,13S,14S,17R)-7-(3-chloropropyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70517961
3-[[(7S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid
CID 70511512
3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 21058434
3-[(8R,9R,10R,13S,14S)-7-acetylsulfanyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 91219053
(8R,9R,10S,13S,14S,17S)-17-(2-carboxyethyl)-9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylic acid
CID 69266690
methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 21133145
(4R)-4-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121326851
3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid
CID 142417137

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of 3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (CID 88685751) is 3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.
What is the SMILES notation for 3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for 3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is CC(C)(C)C(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)O)[C@H]12.
What is the InChIKey of 3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is DSDXJMNGTRLREY-IXBXZANLSA-N. The full InChI is InChI=1S/C27H38O5S/c1-24(2,3)23(31)33-20-15-16-14-17(28)6-10-25(16,4)18-7-11-26(5)19(22(18)20)8-12-27(26,32)13-9-21(29)30/h7,11,14,18-20,22,32H,6,8-10,12-13,15H2,1-5H3,(H,29,30)/t18-,19-,20+,22+,25-,26-,27+/m0/s1.
What are the key properties of 3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 474.66 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 88685751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).