2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid

C36H40N2O4 — CID 71735008

IUPAC2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid
SMILESC[C@]12CC[C@H](OC(=O)Cc3cccc(CC(=O)O)c3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C36H40N2O4/c1-35-16-14-26(42-34(41)20-24-7-5-6-23(18-24)19-33(39)40)21-25(35)10-11-27-28-12-13-32(36(28,2)17-15-29(27)35)38-22-37-30-8-3-4-9-31(30)38/h3-10,13,18,22,26-29H,11-12,14-17,19-21H2,1-2H3,(H,39,40)/t26-,27-,28-,29-,35-,36-/m0/s1
InChIKeyIUVDJJBDQBUQDG-QVNLIAGCSA-N
MW564.73 g/mol
LogP7.23
Rot. Bonds6

About 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid

2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid (PubChem CID 71735008) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid
PubChem CID71735008
Molecular FormulaC36H40N2O4
Molecular Weight564.73 g/mol
Exact Mass564.30
IUPAC Name2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid
SMILESC[C@]12CC[C@H](OC(=O)Cc3cccc(CC(=O)O)c3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C36H40N2O4/c1-35-16-14-26(42-34(41)20-24-7-5-6-23(18-24)19-33(39)40)21-25(35)10-11-27-28-12-13-32(36(28,2)17-15-29(27)35)38-22-37-30-8-3-4-9-31(30)38/h3-10,13,18,22,26-29H,11-12,14-17,19-21H2,1-2H3,(H,39,40)/t26-,27-,28-,29-,35-,36-/m0/s1
InChIKeyIUVDJJBDQBUQDG-QVNLIAGCSA-N
XLogP7.23
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid (CID 71735008) is 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid is C[C@]12CC[C@H](OC(=O)Cc3cccc(CC(=O)O)c3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.
What is the InChIKey of 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid?
The InChIKey is IUVDJJBDQBUQDG-QVNLIAGCSA-N. The full InChI is InChI=1S/C36H40N2O4/c1-35-16-14-26(42-34(41)20-24-7-5-6-23(18-24)19-33(39)40)21-25(35)10-11-27-28-12-13-32(36(28,2)17-15-29(27)35)38-22-37-30-8-3-4-9-31(30)38/h3-10,13,18,22,26-29H,11-12,14-17,19-21H2,1-2H3,(H,39,40)/t26-,27-,28-,29-,35-,36-/m0/s1.
What are the key properties of 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid?
2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid has a molecular weight of 564.73 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]phenyl]acetic acid is sourced from PubChem (CID 71735008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).