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

C56H72N4O7 — CID 163168382

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

(3R,4aR,8aR)-3-[(1S,3R)-1-[[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]-3-(methylaminomethyl)cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 163168382) has the molecular formula C56H72N4O7 and a molecular weight of 913.21 g/mol. Its IUPAC name is (3R,4aR,8aR)-3-[(1S,3R)-1-[[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]-3-(methylaminomethyl)cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: (3R,4aR,8aR)-3-[(1S,3R)-1-[[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]-3-(methylaminomethyl)cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 163168382
• Molecular Formula: C56H72N4O7
• Molecular Weight: 913.21 g/mol
• Exact Mass: 912.54
• IUPAC Name: (3R,4aR,8aR)-3-[(1S,3R)-1-[[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]-3-(methylaminomethyl)cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: CNC[C@@H]1CC[C@@](C[C@@H]2CC[C@@]3(C#C[C@H](C[C@H](O)[C@H](O)C[C@H](C4=CCNC(N)=C4)c4ccc5ccccc5c4)c4cc(O)c(OC)cc4CCC3=O)[C@H](O)C2)([C@@H]2CN[C@@H]3CC(=O)CC[C@@H]3C2)C1
• InChI: InChI=1S/C56H72N4O7/c1-58-32-35-13-17-55(31-35,43-23-42-9-11-44(61)27-47(42)60-33-43)30-34-14-18-56(53(66)21-34)19-15-40(46-29-50(64)51(67-2)25-39(46)10-12-52(56)65)24-48(62)49(63)28-45(41-16-20-59-54(57)26-41)38-8-7-36-5-3-4-6-37(36)22-38/h3-8,16,22,25-26,29,34-35,40,42-43,45,47-49,53,58-60,62-64,66H,9-14,17-18,20-21,23-24,27-28,30-33,57H2,1-2H3/t34-,35-,40-,42-,43+,45+,47-,48+,49-,53-,55+,56+/m1/s1
• InChIKey: UIQIZJYMBLTOTQ-CZPAEXNCSA-N
• XLogP: 6.66
• TPSA: 186.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	913.21
LogP ≤ 5	6.66
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-[(1S,3R)-1-[[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]-3-(methylaminomethyl)cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of (3R,4aR,8aR)-3-[(1S,3R)-1-[[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]-3-(methylaminomethyl)cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 163168382) is (3R,4aR,8aR)-3-[(1S,3R)-1-[[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]-3-(methylaminomethyl)cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

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

The canonical SMILES for (3R,4aR,8aR)-3-[(1S,3R)-1-[[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]-3-(methylaminomethyl)cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is CNC[C@@H]1CC[C@@](C[C@@H]2CC[C@@]3(C#C[C@H](C[C@H](O)[C@H](O)C[C@H](C4=CCNC(N)=C4)c4ccc5ccccc5c4)c4cc(O)c(OC)cc4CCC3=O)[C@H](O)C2)([C@@H]2CN[C@@H]3CC(=O)CC[C@@H]3C2)C1.

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

The InChIKey is UIQIZJYMBLTOTQ-CZPAEXNCSA-N. The full InChI is InChI=1S/C56H72N4O7/c1-58-32-35-13-17-55(31-35,43-23-42-9-11-44(61)27-47(42)60-33-43)30-34-14-18-56(53(66)21-34)19-15-40(46-29-50(64)51(67-2)25-39(46)10-12-52(56)65)24-48(62)49(63)28-45(41-16-20-59-54(57)26-41)38-8-7-36-5-3-4-6-37(36)22-38/h3-8,16,22,25-26,29,34-35,40,42-43,45,47-49,53,58-60,62-64,66H,9-14,17-18,20-21,23-24,27-28,30-33,57H2,1-2H3/t34-,35-,40-,42-,43+,45+,47-,48+,49-,53-,55+,56+/m1/s1.

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

(3R,4aR,8aR)-3-[(1S,3R)-1-[[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]-3-(methylaminomethyl)cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 913.21 g/mol, XLogP of 6.66, 13 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aR,8aR)-3-[(1S,3R)-1-[[(1'S,3'R,8R,11S)-11-[(2S,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]-3-(methylaminomethyl)cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 163168382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).