2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate

C46H50FN3O9 — CID 146436159

About 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate

2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate (PubChem CID 146436159) has the molecular formula C46H50FN3O9 and a molecular weight of 807.92 g/mol. Its IUPAC name is 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate
• PubChem CID: 146436159
• Molecular Formula: C46H50FN3O9
• Molecular Weight: 807.92 g/mol
• Exact Mass: 807.35
• IUPAC Name: 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate
• 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)COC(=O)C1CC1C(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
• InChI: InChI=1S/C46H50FN3O9/c1-25-16-37-36-11-9-30-18-32(51)12-14-43(30,2)45(36,47)38(52)20-44(37,3)46(25,57)39(53)24-59-42(56)34-19-33(34)41(55)58-23-26-4-6-27(7-5-26)35(21-48)40(54)50-31-10-8-29-22-49-15-13-28(29)17-31/h4-8,10,12-15,17-18,22,25,33-38,52,57H,9,11,16,19-21,23-24,48H2,1-3H3,(H,50,54)/t25-,33?,34?,35?,36+,37+,38+,43+,44+,45+,46+/m1/s1
• InChIKey: NZTPJNIILSLMRH-JSWYMVQNSA-N
• XLogP: 5.06
• TPSA: 195.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.92
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate?

The IUPAC name of 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate (CID 146436159) is 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate?

The canonical SMILES for 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate 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)C1CC1C(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1.

What is the InChIKey of 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate?

The InChIKey is NZTPJNIILSLMRH-JSWYMVQNSA-N. The full InChI is InChI=1S/C46H50FN3O9/c1-25-16-37-36-11-9-30-18-32(51)12-14-43(30,2)45(36,47)38(52)20-44(37,3)46(25,57)39(53)24-59-42(56)34-19-33(34)41(55)58-23-26-4-6-27(7-5-26)35(21-48)40(54)50-31-10-8-29-22-49-15-13-28(29)17-31/h4-8,10,12-15,17-18,22,25,33-38,52,57H,9,11,16,19-21,23-24,48H2,1-3H3,(H,50,54)/t25-,33?,34?,35?,36+,37+,38+,43+,44+,45+,46+/m1/s1.

What are the key properties of 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate?

2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate has a molecular weight of 807.92 g/mol, XLogP of 5.06, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[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] cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 146436159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).