8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

C47H60N4O6 — CID 163152111

About 8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (PubChem CID 163152111) has the molecular formula C47H60N4O6 and a molecular weight of 777.02 g/mol. Its IUPAC name is 8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.

Molecular Properties

• Compound Name: 8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
• PubChem CID: 163152111
• Molecular Formula: C47H60N4O6
• Molecular Weight: 777.02 g/mol
• Exact Mass: 776.45
• IUPAC Name: 8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
• SMILES: COc1cc2c(cc1O)C(CCC(O)CCc1cc(N)ncc1CC1=CCN=C1)C#CC1(CCC(C3CCC4C(CNC5CC(=O)CCC54)C3)CC1O)C(=O)CC2
• InChI: InChI=1S/C47H60N4O6/c1-57-43-20-33-5-11-44(55)47(16-13-32(21-45(47)56)30-4-9-38-35(19-30)27-50-41-23-37(53)8-10-39(38)41)15-12-29(40(33)24-42(43)54)2-6-36(52)7-3-31-22-46(48)51-26-34(31)18-28-14-17-49-25-28/h14,20,22,24-26,29-30,32,35-36,38-39,41,45,50,52,54,56H,2-11,13,16-19,21,23,27H2,1H3,(H2,48,51)
• InChIKey: NSLBATBUDWIPSD-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 167.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.02
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (CID 163152111) is 8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-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-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The canonical SMILES for 8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is COc1cc2c(cc1O)C(CCC(O)CCc1cc(N)ncc1CC1=CCN=C1)C#CC1(CCC(C3CCC4C(CNC5CC(=O)CCC54)C3)CC1O)C(=O)CC2.

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

The InChIKey is NSLBATBUDWIPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N4O6/c1-57-43-20-33-5-11-44(55)47(16-13-32(21-45(47)56)30-4-9-38-35(19-30)27-50-41-23-37(53)8-10-39(38)41)15-12-29(40(33)24-42(43)54)2-6-36(52)7-3-31-22-46(48)51-26-34(31)18-28-14-17-49-25-28/h14,20,22,24-26,29-30,32,35-36,38-39,41,45,50,52,54,56H,2-11,13,16-19,21,23,27H2,1H3,(H2,48,51).

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

8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one has a molecular weight of 777.02 g/mol, XLogP of 5.83, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is sourced from PubChem (CID 163152111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).