[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]benzoate

C42H43FN2O7 — CID 146423357

IUPAC[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]benzoate
SMILESC[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)COC(=O)c1cccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C42H43FN2O7/c1-23-15-34-33-10-8-28-18-30(46)11-13-39(28,2)41(33,43)35(47)20-40(34,3)42(23,51)36(48)22-52-38(50)26-6-4-5-25(16-26)31-19-32(31)37(49)45-29-9-7-27-21-44-14-12-24(27)17-29/h4-7,9,11-14,16-18,21,23,31-35,47,51H,8,10,15,19-20,22H2,1-3H3,(H,45,49)/t23-,31+,32-,33+,34+,35+,39+,40+,41+,42+/m1/s1
InChIKeyNJWSVCPJWIGNCK-MOKOAAJLSA-N
MW706.81 g/mol
LogP6.05
Rot. Bonds7

About [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]benzoate

[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]benzoate (PubChem CID 146423357) has the molecular formula C42H43FN2O7 and a molecular weight of 706.81 g/mol. Its IUPAC name is [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]benzoate.

Molecular Properties

Compound Name[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]benzoate
PubChem CID146423357
Molecular FormulaC42H43FN2O7
Molecular Weight706.81 g/mol
Exact Mass706.31
IUPAC Name[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]benzoate
SMILESC[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)COC(=O)c1cccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C42H43FN2O7/c1-23-15-34-33-10-8-28-18-30(46)11-13-39(28,2)41(33,43)35(47)20-40(34,3)42(23,51)36(48)22-52-38(50)26-6-4-5-25(16-26)31-19-32(31)37(49)45-29-9-7-27-21-44-14-12-24(27)17-29/h4-7,9,11-14,16-18,21,23,31-35,47,51H,8,10,15,19-20,22H2,1-3H3,(H,45,49)/t23-,31+,32-,33+,34+,35+,39+,40+,41+,42+/m1/s1
InChIKeyNJWSVCPJWIGNCK-MOKOAAJLSA-N
XLogP6.05
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]benzoate?
The IUPAC name of [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]benzoate (CID 146423357) is [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]benzoate.
What is the SMILES notation for [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]benzoate?
The canonical SMILES for [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]benzoate 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)COC(=O)c1cccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)c1.
What is the InChIKey of [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]benzoate?
The InChIKey is NJWSVCPJWIGNCK-MOKOAAJLSA-N. The full InChI is InChI=1S/C42H43FN2O7/c1-23-15-34-33-10-8-28-18-30(46)11-13-39(28,2)41(33,43)35(47)20-40(34,3)42(23,51)36(48)22-52-38(50)26-6-4-5-25(16-26)31-19-32(31)37(49)45-29-9-7-27-21-44-14-12-24(27)17-29/h4-7,9,11-14,16-18,21,23,31-35,47,51H,8,10,15,19-20,22H2,1-3H3,(H,45,49)/t23-,31+,32-,33+,34+,35+,39+,40+,41+,42+/m1/s1.
What are the key properties of [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]benzoate?
[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]benzoate has a molecular weight of 706.81 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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]benzoate is sourced from PubChem (CID 146423357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).