(3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C45H62N4O7 — CID 163133295

About (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

(3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 163133295) has the molecular formula C45H62N4O7 and a molecular weight of 771.01 g/mol. Its IUPAC name is (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 163133295
• Molecular Formula: C45H62N4O7
• Molecular Weight: 771.01 g/mol
• Exact Mass: 770.46
• IUPAC Name: (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)[C@H](CC[C@H](O)CCC1=C(Cc3cc[nH]c3)CNC(N)=C1)C#C[C@H]([C@H](O)CCC[C@H](CCO)[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2
• InChI: InChI=1S/C45H62N4O7/c1-56-44-21-32-9-14-42(54)38(41(53)4-2-3-29(16-18-50)35-20-33-7-12-37(52)23-40(33)48-26-35)13-8-30(39(32)24-43(44)55)5-10-36(51)11-6-31-22-45(46)49-27-34(31)19-28-15-17-47-25-28/h15,17,21-22,24-25,29-30,33,35-36,38,40-41,47-51,53,55H,2-7,9-12,14,16,18-20,23,26-27,46H2,1H3/t29-,30-,33-,35+,36+,38-,40-,41-/m1/s1
• InChIKey: GZFMVIGTBPONJY-CDTWBIGYSA-N
• XLogP: 4.69
• TPSA: 190.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.01
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 163133295) is (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)[C@H](CC[C@H](O)CCC1=C(Cc3cc[nH]c3)CNC(N)=C1)C#C[C@H]([C@H](O)CCC[C@H](CCO)[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2.

What is the InChIKey of (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is GZFMVIGTBPONJY-CDTWBIGYSA-N. The full InChI is InChI=1S/C45H62N4O7/c1-56-44-21-32-9-14-42(54)38(41(53)4-2-3-29(16-18-50)35-20-33-7-12-37(52)23-40(33)48-26-35)13-8-30(39(32)24-43(44)55)5-10-36(51)11-6-31-22-45(46)49-27-34(31)19-28-15-17-47-25-28/h15,17,21-22,24-25,29-30,33,35-36,38,40-41,47-51,53,55H,2-7,9-12,14,16,18-20,23,26-27,46H2,1H3/t29-,30-,33-,35+,36+,38-,40-,41-/m1/s1.

What are the key properties of (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

(3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 771.01 g/mol, XLogP of 4.69, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aR,8aR)-3-[(3R,7R)-7-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-1,7-dihydroxyheptan-3-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 163133295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).