8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

C57H75N5O7 — CID 163131964

About 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (PubChem CID 163131964) has the molecular formula C57H75N5O7 and a molecular weight of 942.25 g/mol. Its IUPAC name is 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.

Molecular Properties

• Compound Name: 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
• PubChem CID: 163131964
• Molecular Formula: C57H75N5O7
• Molecular Weight: 942.25 g/mol
• Exact Mass: 941.57
• IUPAC Name: 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
• SMILES: CCNCC1C(C2CCC3(C#CC(CC(O)C(O)CC(C4=CCNC(N)=C4)c4ccc5ccccc5c4)c4cc(O)c(OC)cc4CCC3=O)C(O)C2)CC2CNC3CC(=O)CCC3C2C1CNC
• InChI: InChI=1S/C57H75N5O7/c1-4-60-32-46-45(22-40-30-62-48-27-41(63)12-13-42(48)56(40)47(46)31-59-2)38-16-19-57(54(68)25-38)18-15-37(44-29-51(66)52(69-3)24-36(44)11-14-53(57)67)23-49(64)50(65)28-43(39-17-20-61-55(58)26-39)35-10-9-33-7-5-6-8-34(33)21-35/h5-10,17,21,24,26,29,37-38,40,42-43,45-50,54,56,59-62,64-66,68H,4,11-14,16,19-20,22-23,25,27-28,30-32,58H2,1-3H3
• InChIKey: GMFLOGAQKKEHGL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 198.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	942.25
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The IUPAC name of 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (CID 163131964) is 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.

What is the SMILES notation for 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The canonical SMILES for 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is CCNCC1C(C2CCC3(C#CC(CC(O)C(O)CC(C4=CCNC(N)=C4)c4ccc5ccccc5c4)c4cc(O)c(OC)cc4CCC3=O)C(O)C2)CC2CNC3CC(=O)CCC3C2C1CNC.

What is the InChIKey of 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The InChIKey is GMFLOGAQKKEHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H75N5O7/c1-4-60-32-46-45(22-40-30-62-48-27-41(63)12-13-42(48)56(40)47(46)31-59-2)38-16-19-57(54(68)25-38)18-15-37(44-29-51(66)52(69-3)24-36(44)11-14-53(57)67)23-49(64)50(65)28-43(39-17-20-61-55(58)26-39)35-10-9-33-7-5-6-8-34(33)21-35/h5-10,17,21,24,26,29,37-38,40,42-43,45-50,54,56,59-62,64-66,68H,4,11-14,16,19-20,22-23,25,27-28,30-32,58H2,1-3H3.

What are the key properties of 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one has a molecular weight of 942.25 g/mol, XLogP of 5.57, 14 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-9-(ethylaminomethyl)-10-(methylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is sourced from PubChem (CID 163131964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).