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

C45H51N3O9 — CID 166644799

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

4-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]methyl] butanedioate (PubChem CID 166644799) has the molecular formula C45H51N3O9 and a molecular weight of 777.92 g/mol. Its IUPAC name is 4-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]methyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]methyl] butanedioate
• PubChem CID: 166644799
• Molecular Formula: C45H51N3O9
• Molecular Weight: 777.92 g/mol
• Exact Mass: 777.36
• IUPAC Name: 4-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]methyl] butanedioate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C1OC1COC(=O)CCC(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1
• InChI: InChI=1S/C45H51N3O9/c1-43-16-13-32(49)20-30(43)8-10-33-35-14-17-45(54,44(35,2)21-36(50)40(33)43)41-37(57-41)25-56-39(52)12-11-38(51)55-24-26-3-5-27(6-4-26)34(22-46)42(53)48-31-9-7-29-23-47-18-15-28(29)19-31/h3-7,9,13,15-16,18-20,23,33-37,40-41,50,54H,8,10-12,14,17,21-22,24-25,46H2,1-2H3,(H,48,53)/t33-,34+,35-,36-,37?,40+,41?,43-,44-,45-/m0/s1
• InChIKey: NUORLPOTQQEMBB-GEGVBARPSA-N
• XLogP: 5.06
• TPSA: 190.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.92
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]methyl] butanedioate (CID 166644799) is 4-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]methyl] butanedioate.

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

The canonical SMILES for 4-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]methyl] butanedioate is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C1OC1COC(=O)CCC(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1.

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

The InChIKey is NUORLPOTQQEMBB-GEGVBARPSA-N. The full InChI is InChI=1S/C45H51N3O9/c1-43-16-13-32(49)20-30(43)8-10-33-35-14-17-45(54,44(35,2)21-36(50)40(33)43)41-37(57-41)25-56-39(52)12-11-38(51)55-24-26-3-5-27(6-4-26)34(22-46)42(53)48-31-9-7-29-23-47-18-15-28(29)19-31/h3-7,9,13,15-16,18-20,23,33-37,40-41,50,54H,8,10-12,14,17,21-22,24-25,46H2,1-2H3,(H,48,53)/t33-,34+,35-,36-,37?,40+,41?,43-,44-,45-/m0/s1.

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

4-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]methyl] butanedioate has a molecular weight of 777.92 g/mol, XLogP of 5.06, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl] 1-O-[[3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]methyl] butanedioate is sourced from PubChem (CID 166644799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).