4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid

C42H43FN2O7 — CID 175116500

About 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid

4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid (PubChem CID 175116500) has the molecular formula C42H43FN2O7 and a molecular weight of 706.81 g/mol. Its IUPAC name is 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
• PubChem CID: 175116500
• Molecular Formula: C42H43FN2O7
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.31
• IUPAC Name: 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)Cc1ccc(C(=O)O)cc1[C@@H]1C[C@H]1C(=O)Nc1ccc2cnccc2c1
• InChI: InChI=1S/C42H43FN2O7/c1-22-14-34-33-9-7-27-18-29(46)10-12-39(27,2)41(33,43)36(48)20-40(34,3)42(22,52)35(47)17-24-4-5-25(38(50)51)16-30(24)31-19-32(31)37(49)45-28-8-6-26-21-44-13-11-23(26)15-28/h4-6,8,10-13,15-16,18,21-22,31-34,36,48,52H,7,9,14,17,19-20H2,1-3H3,(H,45,49)(H,50,51)/t22-,31+,32-,33+,34+,36+,39+,40+,41+,42+/m1/s1
• InChIKey: QSUDCBBMASLNHA-PPRRLMQTSA-N
• XLogP: 6.13
• TPSA: 153.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid?

The IUPAC name of 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid (CID 175116500) is 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid.

What is the SMILES notation for 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid?

The canonical SMILES for 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)Cc1ccc(C(=O)O)cc1[C@@H]1C[C@H]1C(=O)Nc1ccc2cnccc2c1.

What is the InChIKey of 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid?

The InChIKey is QSUDCBBMASLNHA-PPRRLMQTSA-N. The full InChI is InChI=1S/C42H43FN2O7/c1-22-14-34-33-9-7-27-18-29(46)10-12-39(27,2)41(33,43)36(48)20-40(34,3)42(22,52)35(47)17-24-4-5-25(38(50)51)16-30(24)31-19-32(31)37(49)45-28-8-6-26-21-44-13-11-23(26)15-28/h4-6,8,10-13,15-16,18,21-22,31-34,36,48,52H,7,9,14,17,19-20H2,1-3H3,(H,45,49)(H,50,51)/t22-,31+,32-,33+,34+,36+,39+,40+,41+,42+/m1/s1.

What are the key properties of 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid?

4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid has a molecular weight of 706.81 g/mol, XLogP of 6.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid is sourced from PubChem (CID 175116500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).