2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine

C44H56N4O8 — CID 163044425

About 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine

2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine (PubChem CID 163044425) has the molecular formula C44H56N4O8 and a molecular weight of 768.95 g/mol. Its IUPAC name is 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine
• PubChem CID: 163044425
• Molecular Formula: C44H56N4O8
• Molecular Weight: 768.95 g/mol
• Exact Mass: 768.41
• IUPAC Name: 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine
• SMILES: COc1cc2c(cc1O)C(CC(O)C(O)c1cc(CCN=C(N)N)c3cc(O)ccc3c1)C#CC(C(O)CCCCC1CNC3CC(=O)CCC3C1)C(=O)CC2
• InChI: InChI=1S/C44H56N4O8/c1-56-42-20-28-9-13-39(52)34(38(51)5-3-2-4-25-16-30-7-11-33(50)22-37(30)48-24-25)12-8-27(36(28)23-40(42)53)19-41(54)43(55)31-17-26-6-10-32(49)21-35(26)29(18-31)14-15-47-44(45)46/h6,10,17-18,20-21,23,25,27,30,34,37-38,41,43,48-49,51,53-55H,2-5,7,9,11,13-16,19,22,24H2,1H3,(H4,45,46,47)
• InChIKey: RCVIJKKCFZADSL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 220.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine?

The IUPAC name of 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine (CID 163044425) is 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine.

What is the SMILES notation for 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine?

The canonical SMILES for 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine is COc1cc2c(cc1O)C(CC(O)C(O)c1cc(CCN=C(N)N)c3cc(O)ccc3c1)C#CC(C(O)CCCCC1CNC3CC(=O)CCC3C1)C(=O)CC2.

What is the InChIKey of 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine?

The InChIKey is RCVIJKKCFZADSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N4O8/c1-56-42-20-28-9-13-39(52)34(38(51)5-3-2-4-25-16-30-7-11-33(50)22-37(30)48-24-25)12-8-27(36(28)23-40(42)53)19-41(54)43(55)31-17-26-6-10-32(49)21-35(26)29(18-31)14-15-47-44(45)46/h6,10,17-18,20-21,23,25,27,30,34,37-38,41,43,48-49,51,53-55H,2-5,7,9,11,13-16,19,22,24H2,1H3,(H4,45,46,47).

What are the key properties of 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine?

2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine has a molecular weight of 768.95 g/mol, XLogP of 4.05, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[1,2-dihydroxy-3-[2-hydroxy-8-[1-hydroxy-5-(7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-3-yl)pentyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]propyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine is sourced from PubChem (CID 163044425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).