2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid

C35H37NO4 — CID 69430664

IUPAC2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid
SMILESCc1cccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(NCC(=O)O)cc3)[C@@H]3CCC4=CC(=O)CCC4=C32)c1
InChIInChI=1S/C35H37NO4/c1-22-4-3-5-24(18-22)30-20-34(2)31(29-12-8-25-19-27(37)11-13-28(25)33(29)30)15-17-35(34,40)16-14-23-6-9-26(10-7-23)36-21-32(38)39/h3-7,9-10,18-19,29-31,36,40H,8,11-13,15,17,20-21H2,1-2H3,(H,38,39)/t29-,30+,31-,34-,35-/m0/s1
InChIKeyDWHPAAPJJKFMEC-WQQPUSSASA-N
MW535.68 g/mol
LogP6.17
Rot. Bonds4

About 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid

2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid (PubChem CID 69430664) has the molecular formula C35H37NO4 and a molecular weight of 535.68 g/mol. Its IUPAC name is 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid
PubChem CID69430664
Molecular FormulaC35H37NO4
Molecular Weight535.68 g/mol
Exact Mass535.27
IUPAC Name2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid
SMILESCc1cccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(NCC(=O)O)cc3)[C@@H]3CCC4=CC(=O)CCC4=C32)c1
InChIInChI=1S/C35H37NO4/c1-22-4-3-5-24(18-22)30-20-34(2)31(29-12-8-25-19-27(37)11-13-28(25)33(29)30)15-17-35(34,40)16-14-23-6-9-26(10-7-23)36-21-32(38)39/h3-7,9-10,18-19,29-31,36,40H,8,11-13,15,17,20-21H2,1-2H3,(H,38,39)/t29-,30+,31-,34-,35-/m0/s1
InChIKeyDWHPAAPJJKFMEC-WQQPUSSASA-N
XLogP6.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid?
The IUPAC name of 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid (CID 69430664) is 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid?
The canonical SMILES for 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid is Cc1cccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(NCC(=O)O)cc3)[C@@H]3CCC4=CC(=O)CCC4=C32)c1.
What is the InChIKey of 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid?
The InChIKey is DWHPAAPJJKFMEC-WQQPUSSASA-N. The full InChI is InChI=1S/C35H37NO4/c1-22-4-3-5-24(18-22)30-20-34(2)31(29-12-8-25-19-27(37)11-13-28(25)33(29)30)15-17-35(34,40)16-14-23-6-9-26(10-7-23)36-21-32(38)39/h3-7,9-10,18-19,29-31,36,40H,8,11-13,15,17,20-21H2,1-2H3,(H,38,39)/t29-,30+,31-,34-,35-/m0/s1.
What are the key properties of 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid?
2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid has a molecular weight of 535.68 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(3-methylphenyl)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl]anilino]acetic acid is sourced from PubChem (CID 69430664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).