2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine

C47H67N3O6 — CID 163087855

About 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine

2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine (PubChem CID 163087855) has the molecular formula C47H67N3O6 and a molecular weight of 770.07 g/mol. Its IUPAC name is 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine
• PubChem CID: 163087855
• Molecular Formula: C47H67N3O6
• Molecular Weight: 770.07 g/mol
• Exact Mass: 769.50
• IUPAC Name: 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine
• SMILES: CCCCCC(C)CCCC1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)CC(O)C(c1ccc(O)c(OC2CCCCC2CCN=C(N)N)c1)O3
• InChI: InChI=1S/C47H67N3O6/c1-6-7-8-12-29(4)13-11-15-31-22-33-24-38(52)34(21-28(2)3)23-35(33)45-43(54-5)27-41-36(44(31)45)26-39(53)46(56-41)32-17-18-37(51)42(25-32)55-40-16-10-9-14-30(40)19-20-50-47(48)49/h17-18,23-25,27-31,39-40,46,51-53H,6-16,19-22,26H2,1-5H3,(H4,48,49,50)
• InChIKey: GLSWBPVSDUQWRI-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 152.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.07
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine?

The IUPAC name of 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine (CID 163087855) is 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine.

What is the SMILES notation for 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine?

The canonical SMILES for 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine is CCCCCC(C)CCCC1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)CC(O)C(c1ccc(O)c(OC2CCCCC2CCN=C(N)N)c1)O3.

What is the InChIKey of 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine?

The InChIKey is GLSWBPVSDUQWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67N3O6/c1-6-7-8-12-29(4)13-11-15-31-22-33-24-38(52)34(21-28(2)3)23-35(33)45-43(54-5)27-41-36(44(31)45)26-39(53)46(56-41)32-17-18-37(51)42(25-32)55-40-16-10-9-14-30(40)19-20-50-47(48)49/h17-18,23-25,27-31,39-40,46,51-53H,6-16,19-22,26H2,1-5H3,(H4,48,49,50).

What are the key properties of 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine?

2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine has a molecular weight of 770.07 g/mol, XLogP of 9.64, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[5-[3,8-dihydroxy-11-methoxy-5-(4-methylnonyl)-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]cyclohexyl]ethyl]guanidine is sourced from PubChem (CID 163087855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).