2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate

C47H53N3O9 — CID 166764657

About 2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate

2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate (PubChem CID 166764657) has the molecular formula C47H53N3O9 and a molecular weight of 803.95 g/mol. Its IUPAC name is 2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate
• PubChem CID: 166764657
• Molecular Formula: C47H53N3O9
• Molecular Weight: 803.95 g/mol
• Exact Mass: 803.38
• IUPAC Name: 2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C1CC1C(=O)OCCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
• InChI: InChI=1S/C47H53N3O9/c1-26-18-38-34-11-9-31-20-33(51)12-15-45(31,2)41(34)39(52)22-46(38,3)47(26,57)40(53)25-59-44(56)36-21-35(36)43(55)58-17-14-27-4-6-28(7-5-27)37(23-48)42(54)50-32-10-8-30-24-49-16-13-29(30)19-32/h4-8,10,12-13,15-16,19-20,24,26,34-39,41,52,57H,9,11,14,17-18,21-23,25,48H2,1-3H3,(H,50,54)/t26-,34+,35?,36?,37?,38+,39?,41?,45+,46+,47+/m1/s1
• InChIKey: SWGUUJBXQIYEJR-JCAGNHLZSA-N
• XLogP: 5.01
• TPSA: 195.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.95
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate (CID 166764657) is 2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate.

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

The canonical SMILES for 2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C1CC1C(=O)OCCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1.

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

The InChIKey is SWGUUJBXQIYEJR-JCAGNHLZSA-N. The full InChI is InChI=1S/C47H53N3O9/c1-26-18-38-34-11-9-31-20-33(51)12-15-45(31,2)41(34)39(52)22-46(38,3)47(26,57)40(53)25-59-44(56)36-21-35(36)43(55)58-17-14-27-4-6-28(7-5-27)37(23-48)42(54)50-32-10-8-30-24-49-16-13-29(30)19-32/h4-8,10,12-13,15-16,19-20,24,26,34-39,41,52,57H,9,11,14,17-18,21-23,25,48H2,1-3H3,(H,50,54)/t26-,34+,35?,36?,37?,38+,39?,41?,45+,46+,47+/m1/s1.

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

2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate has a molecular weight of 803.95 g/mol, XLogP of 5.01, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]ethyl] 1-O-[2-[(8S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 166764657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).