8-[11-[5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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

C47H62N4O6 — CID 163173522

About 8-[11-[5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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 163173522) has the molecular formula C47H62N4O6 and a molecular weight of 779.03 g/mol. Its IUPAC name is 8-[11-[5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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: 163173522
• Molecular Formula: C47H62N4O6
• Molecular Weight: 779.03 g/mol
• Exact Mass: 778.47
• IUPAC Name: 8-[11-[5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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)CCC1=C(Cc3cc[nH]c3)CNC(N)=C1)C#CC1(CCC(C3CCC4C(CNC5CC(=O)CCC54)C3)CC1O)C(=O)CC2
• InChI: InChI=1S/C47H62N4O6/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/h14,17,20,22,24-25,29-30,32,35-36,38-39,41,45,49-52,54,56H,2-11,13,16,18-19,21,23,26-27,48H2,1H3
• InChIKey: WIJLXFAUWZNWGV-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 169.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.03
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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 163173522) is 8-[11-[5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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)CCC1=C(Cc3cc[nH]c3)CNC(N)=C1)C#CC1(CCC(C3CCC4C(CNC5CC(=O)CCC54)C3)CC1O)C(=O)CC2.

What is the InChIKey of 8-[11-[5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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 WIJLXFAUWZNWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62N4O6/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/h14,17,20,22,24-25,29-30,32,35-36,38-39,41,45,49-52,54,56H,2-11,13,16,18-19,21,23,26-27,48H2,1H3.

What are the key properties of 8-[11-[5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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 779.03 g/mol, XLogP of 5.72, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[11-[5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-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 163173522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).