2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate

C47H53N3O8 — CID 146440357

About 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate

2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate (PubChem CID 146440357) has the molecular formula C47H53N3O8 and a molecular weight of 787.95 g/mol. Its IUPAC name is 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate
• PubChem CID: 146440357
• Molecular Formula: C47H53N3O8
• Molecular Weight: 787.95 g/mol
• Exact Mass: 787.38
• IUPAC Name: 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate
• SMILES: C[C@@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@H]1C(=O)COC(=O)C1CC1C(=O)OCc1ccc(C(CCN)C(=O)Nc2ccc3cnccc3c2)cc1
• InChI: InChI=1S/C47H53N3O8/c1-26-18-38-35-11-9-31-20-33(51)12-15-46(31,2)42(35)39(52)22-47(38,3)41(26)40(53)25-58-45(56)37-21-36(37)44(55)57-24-27-4-6-28(7-5-27)34(13-16-48)43(54)50-32-10-8-30-23-49-17-14-29(30)19-32/h4-8,10,12,14-15,17,19-20,23,26,34-39,41-42,52H,9,11,13,16,18,21-22,24-25,48H2,1-3H3,(H,50,54)/t26-,34?,35+,36?,37?,38?,39?,41-,42?,46+,47+/m1/s1
• InChIKey: LJBRAKAYILTRIX-CWFDDZABSA-N
• XLogP: 6.24
• TPSA: 174.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.95
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate?

The IUPAC name of 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate (CID 146440357) is 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate?

The canonical SMILES for 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate is C[C@@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@H]1C(=O)COC(=O)C1CC1C(=O)OCc1ccc(C(CCN)C(=O)Nc2ccc3cnccc3c2)cc1.

What is the InChIKey of 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate?

The InChIKey is LJBRAKAYILTRIX-CWFDDZABSA-N. The full InChI is InChI=1S/C47H53N3O8/c1-26-18-38-35-11-9-31-20-33(51)12-15-46(31,2)42(35)39(52)22-47(38,3)41(26)40(53)25-58-45(56)37-21-36(37)44(55)57-24-27-4-6-28(7-5-27)34(13-16-48)43(54)50-32-10-8-30-23-49-17-14-29(30)19-32/h4-8,10,12,14-15,17,19-20,23,26,34-39,41-42,52H,9,11,13,16,18,21-22,24-25,48H2,1-3H3,(H,50,54)/t26-,34?,35+,36?,37?,38?,39?,41-,42?,46+,47+/m1/s1.

What are the key properties of 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate?

2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate has a molecular weight of 787.95 g/mol, XLogP of 6.24, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(8S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 146440357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).