4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid

C37H40N2O8 — CID 71461235

IUPAC4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCc1ccccc1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C37H40N2O8/c1-35-17-15-26(40)19-24(35)10-13-27-28-16-18-37(46,36(28,2)20-30(41)33(27)35)31(42)21-47-32(43)14-9-22-5-3-4-6-29(22)39-38-25-11-7-23(8-12-25)34(44)45/h3-8,11-12,15,17,19,27-28,30,33,41,46H,9-10,13-14,16,18,20-21H2,1-2H3,(H,44,45)/b39-38+/t27-,28-,30-,33+,35-,36-,37-/m0/s1
InChIKeyLZIWFJLXOOTJCG-OWMGXTTMSA-N
MW640.73 g/mol
LogP5.85
Rot. Bonds9

About 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid

4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid (PubChem CID 71461235) has the molecular formula C37H40N2O8 and a molecular weight of 640.73 g/mol. Its IUPAC name is 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid
PubChem CID71461235
Molecular FormulaC37H40N2O8
Molecular Weight640.73 g/mol
Exact Mass640.28
IUPAC Name4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCc1ccccc1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C37H40N2O8/c1-35-17-15-26(40)19-24(35)10-13-27-28-16-18-37(46,36(28,2)20-30(41)33(27)35)31(42)21-47-32(43)14-9-22-5-3-4-6-29(22)39-38-25-11-7-23(8-12-25)34(44)45/h3-8,11-12,15,17,19,27-28,30,33,41,46H,9-10,13-14,16,18,20-21H2,1-2H3,(H,44,45)/b39-38+/t27-,28-,30-,33+,35-,36-,37-/m0/s1
InChIKeyLZIWFJLXOOTJCG-OWMGXTTMSA-N
XLogP5.85
TPSA162.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid (CID 71461235) is 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCc1ccccc1/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid?
The InChIKey is LZIWFJLXOOTJCG-OWMGXTTMSA-N. The full InChI is InChI=1S/C37H40N2O8/c1-35-17-15-26(40)19-24(35)10-13-27-28-16-18-37(46,36(28,2)20-30(41)33(27)35)31(42)21-47-32(43)14-9-22-5-3-4-6-29(22)39-38-25-11-7-23(8-12-25)34(44)45/h3-8,11-12,15,17,19,27-28,30,33,41,46H,9-10,13-14,16,18,20-21H2,1-2H3,(H,44,45)/b39-38+/t27-,28-,30-,33+,35-,36-,37-/m0/s1.
What are the key properties of 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid?
4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid has a molecular weight of 640.73 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 71461235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).