2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine

C49H66N4O7 — CID 162909156

About 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine

2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine (PubChem CID 162909156) has the molecular formula C49H66N4O7 and a molecular weight of 823.09 g/mol. Its IUPAC name is 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine.

Molecular Properties

• Compound Name: 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine
• PubChem CID: 162909156
• Molecular Formula: C49H66N4O7
• Molecular Weight: 823.09 g/mol
• Exact Mass: 822.49
• IUPAC Name: 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine
• SMILES: CCCCC[C@H](CN=C(N)N)c1cc([C@@H](O)CC[C@@H]2C#C[C@H]([C@H](O)CCCC[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C(=O)CCc3cc(OC)c(O)cc32)cc2ccc(O)cc12
• InChI: InChI=1S/C49H66N4O7/c1-3-4-5-9-35(29-53-49(50)51)41-23-36(22-32-11-16-37(54)25-42(32)41)44(56)19-14-31-13-18-39(46(58)20-15-33-24-48(60-2)47(59)27-40(31)33)45(57)10-7-6-8-30-21-34-12-17-38(55)26-43(34)52-28-30/h11,16,22-25,27,30-31,34-35,39,43-45,52,54,56-57,59H,3-10,12,14-15,17,19-21,26,28-29H2,1-2H3,(H4,50,51,53)/t30-,31-,34+,35+,39+,43+,44-,45+/m0/s1
• InChIKey: JTZVKZCEIZVNEE-BMGZFEMFSA-N
• XLogP: 7.20
• TPSA: 200.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.09
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine?

The IUPAC name of 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine (CID 162909156) is 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine.

What is the SMILES notation for 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine?

The canonical SMILES for 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine is CCCCC[C@H](CN=C(N)N)c1cc([C@@H](O)CC[C@@H]2C#C[C@H]([C@H](O)CCCC[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C(=O)CCc3cc(OC)c(O)cc32)cc2ccc(O)cc12.

What is the InChIKey of 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine?

The InChIKey is JTZVKZCEIZVNEE-BMGZFEMFSA-N. The full InChI is InChI=1S/C49H66N4O7/c1-3-4-5-9-35(29-53-49(50)51)41-23-36(22-32-11-16-37(54)25-42(32)41)44(56)19-14-31-13-18-39(46(58)20-15-33-24-48(60-2)47(59)27-40(31)33)45(57)10-7-6-8-30-21-34-12-17-38(55)26-43(34)52-28-30/h11,16,22-25,27,30-31,34-35,39,43-45,52,54,56-57,59H,3-10,12,14-15,17,19-21,26,28-29H2,1-2H3,(H4,50,51,53)/t30-,31-,34+,35+,39+,43+,44-,45+/m0/s1.

What are the key properties of 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine?

2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine has a molecular weight of 823.09 g/mol, XLogP of 7.20, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]heptyl]guanidine is sourced from PubChem (CID 162909156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).