(3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C50H65N3O8 — CID 163121324

About (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

(3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 163121324) has the molecular formula C50H65N3O8 and a molecular weight of 836.08 g/mol. Its IUPAC name is (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 163121324
• Molecular Formula: C50H65N3O8
• Molecular Weight: 836.08 g/mol
• Exact Mass: 835.48
• IUPAC Name: (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)[C@@H](C[C@H](O)[C@H](O)C[C@H](/C=C/c1ccccc1)C1=CCNC(N)=C1)C#C[C@@]1(CC[C@H](CC(CCO)[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2
• InChI: InChI=1S/C50H65N3O8/c1-61-46-26-36-10-12-47(59)50(17-13-32(22-48(50)60)21-35(16-20-54)39-23-38-9-11-40(55)28-42(38)53-30-39)18-14-37(41(36)29-45(46)58)25-44(57)43(56)24-33(34-15-19-52-49(51)27-34)8-7-31-5-3-2-4-6-31/h2-8,15,26-27,29,32-33,35,37-39,42-44,48,52-54,56-58,60H,9-13,16-17,19-25,28,30,51H2,1H3/b8-7+/t32-,33+,35?,37-,38-,39+,42-,43-,44+,48-,50+/m1/s1
• InChIKey: BQANNPFJPNFEJR-QOHOUKHUSA-N
• XLogP: 5.05
• TPSA: 194.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	836.08
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 163121324) is (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)[C@@H](C[C@H](O)[C@H](O)C[C@H](/C=C/c1ccccc1)C1=CCNC(N)=C1)C#C[C@@]1(CC[C@H](CC(CCO)[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2.

What is the InChIKey of (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is BQANNPFJPNFEJR-QOHOUKHUSA-N. The full InChI is InChI=1S/C50H65N3O8/c1-61-46-26-36-10-12-47(59)50(17-13-32(22-48(50)60)21-35(16-20-54)39-23-38-9-11-40(55)28-42(38)53-30-39)18-14-37(41(36)29-45(46)58)25-44(57)43(56)24-33(34-15-19-52-49(51)27-34)8-7-31-5-3-2-4-6-31/h2-8,15,26-27,29,32-33,35,37-39,42-44,48,52-54,56-58,60H,9-13,16-17,19-25,28,30,51H2,1H3/b8-7+/t32-,33+,35?,37-,38-,39+,42-,43-,44+,48-,50+/m1/s1.

What are the key properties of (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

(3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 836.08 g/mol, XLogP of 5.05, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aR,8aR)-3-[(2R)-1-[(1'R,3'R,8R,11S)-11-[(E,2S,3R,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-7-phenylhept-6-enyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-4-hydroxybutan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 163121324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).