3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C53H71N3O6 — CID 163143928

About 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 163143928) has the molecular formula C53H71N3O6 and a molecular weight of 846.17 g/mol. Its IUPAC name is 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 163143928
• Molecular Formula: C53H71N3O6
• Molecular Weight: 846.17 g/mol
• Exact Mass: 845.53
• IUPAC Name: 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)C(CCC(O)C(CCC(C)C)C(C=Cc1ccccc1)C1=CCNC(N)=C1)C#CC1(CCC(CCC3CNC4CC(=O)CCC4C3)CC1O)C(=O)CC2
• InChI: InChI=1S/C53H71N3O6/c1-34(2)9-17-44(43(40-23-26-55-52(54)30-40)18-12-35-7-5-4-6-8-35)47(58)19-14-38-22-25-53(50(60)20-15-39-29-49(62-3)48(59)32-45(38)39)24-21-36(28-51(53)61)10-11-37-27-41-13-16-42(57)31-46(41)56-33-37/h4-8,12,18,23,29-30,32,34,36-38,41,43-44,46-47,51,55-56,58-59,61H,9-11,13-17,19-21,24,26-28,31,33,54H2,1-3H3
• InChIKey: KVCJOLHXCWXRQM-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 154.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.17
LogP ≤ 5	8.13
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 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 163143928) is 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)C(CCC(O)C(CCC(C)C)C(C=Cc1ccccc1)C1=CCNC(N)=C1)C#CC1(CCC(CCC3CNC4CC(=O)CCC4C3)CC1O)C(=O)CC2.

What is the InChIKey of 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is KVCJOLHXCWXRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H71N3O6/c1-34(2)9-17-44(43(40-23-26-55-52(54)30-40)18-12-35-7-5-4-6-8-35)47(58)19-14-38-22-25-53(50(60)20-15-39-29-49(62-3)48(59)32-45(38)39)24-21-36(28-51(53)61)10-11-37-27-41-13-16-42(57)31-46(41)56-33-37/h4-8,12,18,23,29-30,32,34,36-38,41,43-44,46-47,51,55-56,58-59,61H,9-11,13-17,19-21,24,26-28,31,33,54H2,1-3H3.

What are the key properties of 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 846.17 g/mol, XLogP of 8.13, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[11-[4-[1-(6-amino-1,2-dihydropyridin-4-yl)-3-phenylprop-2-enyl]-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 163143928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).