8-[11-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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

C57H73N3O6 — CID 163135640

About 8-[11-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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 163135640) has the molecular formula C57H73N3O6 and a molecular weight of 896.23 g/mol. Its IUPAC name is 8-[11-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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: 163135640
• Molecular Formula: C57H73N3O6
• Molecular Weight: 896.23 g/mol
• Exact Mass: 895.55
• IUPAC Name: 8-[11-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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)C(CCC(C)C)C(C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#CC1(CCC(C3CCC4C(CNC5CC(=O)CCC54)C3)CC1O)C(=O)CC2
• InChI: InChI=1S/C57H73N3O6/c1-34(2)8-15-47(56(42-22-25-59-55(58)30-42)41-10-9-35-6-4-5-7-37(35)26-41)50(62)18-12-36-20-23-57(53(64)19-13-40-28-52(66-3)51(63)32-48(36)40)24-21-39(29-54(57)65)38-11-16-45-43(27-38)33-60-49-31-44(61)14-17-46(45)49/h4-7,9-10,22,26,28,30,32,34,36,38-39,43,45-47,49-50,54,56,59-60,62-63,65H,8,11-19,21,24-25,27,29,31,33,58H2,1-3H3
• InChIKey: HVKSOBPSRBTOIH-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 154.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.23
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	6
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-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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 163135640) is 8-[11-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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)C(CCC(C)C)C(C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#CC1(CCC(C3CCC4C(CNC5CC(=O)CCC54)C3)CC1O)C(=O)CC2.

What is the InChIKey of 8-[11-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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 HVKSOBPSRBTOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H73N3O6/c1-34(2)8-15-47(56(42-22-25-59-55(58)30-42)41-10-9-35-6-4-5-7-37(35)26-41)50(62)18-12-36-20-23-57(53(64)19-13-40-28-52(66-3)51(63)32-48(36)40)24-21-39(29-54(57)65)38-11-16-45-43(27-38)33-60-49-31-44(61)14-17-46(45)49/h4-7,9-10,22,26,28,30,32,34,36,38-39,43,45-47,49-50,54,56,59-60,62-63,65H,8,11-19,21,24-25,27,29,31,33,58H2,1-3H3.

What are the key properties of 8-[11-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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 896.23 g/mol, XLogP of 8.98, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[11-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-3-hydroxy-7-methyloctyl]-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 163135640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).