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

C25H36O9S — CID 87759375

IUPAC(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid
SMILESCOC(=O)CC[C@@]1(O)CC[C@H]2[C@@H]3C(C(=O)O)CC4=CC(=O)CC[C@]4(C)[C@H]3C(OS(C)(=O)=O)C[C@@]21C
InChIInChI=1S/C25H36O9S/c1-23-8-5-15(26)11-14(23)12-16(22(28)29)20-17-6-9-25(30,10-7-19(27)33-3)24(17,2)13-18(21(20)23)34-35(4,31)32/h11,16-18,20-21,30H,5-10,12-13H2,1-4H3,(H,28,29)/t16?,17-,18?,20-,21-,23-,24-,25-/m0/s1
InChIKeySBTJMTZBYKPBLJ-NDXNLNCMSA-N
MW512.62 g/mol
LogP2.47
Rot. Bonds6

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

(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid (PubChem CID 87759375) has the molecular formula C25H36O9S and a molecular weight of 512.62 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid
PubChem CID87759375
Molecular FormulaC25H36O9S
Molecular Weight512.62 g/mol
Exact Mass512.21
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid
SMILESCOC(=O)CC[C@@]1(O)CC[C@H]2[C@@H]3C(C(=O)O)CC4=CC(=O)CC[C@]4(C)[C@H]3C(OS(C)(=O)=O)C[C@@]21C
InChIInChI=1S/C25H36O9S/c1-23-8-5-15(26)11-14(23)12-16(22(28)29)20-17-6-9-25(30,10-7-19(27)33-3)24(17,2)13-18(21(20)23)34-35(4,31)32/h11,16-18,20-21,30H,5-10,12-13H2,1-4H3,(H,28,29)/t16?,17-,18?,20-,21-,23-,24-,25-/m0/s1
InChIKeySBTJMTZBYKPBLJ-NDXNLNCMSA-N
XLogP2.47
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 58700854
methyl 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 57181900
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
(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 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70480866
methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 20670200
methyl (7S,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 134990996
methyl (7R,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 59086330
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-(14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl)propanoate
CID 23671921
potassium 3-[(2S,9R,10R,11S,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoate
CID 46781471

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid (CID 87759375) is (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid is COC(=O)CC[C@@]1(O)CC[C@H]2[C@@H]3C(C(=O)O)CC4=CC(=O)CC[C@]4(C)[C@H]3C(OS(C)(=O)=O)C[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid?
The InChIKey is SBTJMTZBYKPBLJ-NDXNLNCMSA-N. The full InChI is InChI=1S/C25H36O9S/c1-23-8-5-15(26)11-14(23)12-16(22(28)29)20-17-6-9-25(30,10-7-19(27)33-3)24(17,2)13-18(21(20)23)34-35(4,31)32/h11,16-18,20-21,30H,5-10,12-13H2,1-4H3,(H,28,29)/t16?,17-,18?,20-,21-,23-,24-,25-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid?
(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid has a molecular weight of 512.62 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid is sourced from PubChem (CID 87759375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).