2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine

C49H65N3O7 — CID 163034826

About 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine

2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine (PubChem CID 163034826) has the molecular formula C49H65N3O7 and a molecular weight of 808.07 g/mol. Its IUPAC name is 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine
• PubChem CID: 163034826
• Molecular Formula: C49H65N3O7
• Molecular Weight: 808.07 g/mol
• Exact Mass: 807.48
• IUPAC Name: 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine
• SMILES: CCC1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc(O)c(OC3C5CCCC3C(CN=C(N)N)CC5)c2)O4)C=CC1CCO
• InChI: InChI=1S/C49H65N3O7/c1-5-27-18-30(11-9-28(27)15-16-53)36-19-33-21-40(55)34(17-26(2)3)20-37(33)46-44(57-4)24-42-38(45(36)46)23-41(56)48(58-42)31-13-14-39(54)43(22-31)59-47-29-7-6-8-35(47)32(12-10-29)25-52-49(50)51/h9,11,13-14,20-22,24,26-30,32,35-36,41,47-48,53-56H,5-8,10,12,15-19,23,25H2,1-4H3,(H4,50,51,52)
• InChIKey: CFQPARHNSPVOPF-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 173.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.07
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine?

The IUPAC name of 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine (CID 163034826) is 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine.

What is the SMILES notation for 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine?

The canonical SMILES for 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine is CCC1CC(C2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)CC(O)C(c2ccc(O)c(OC3C5CCCC3C(CN=C(N)N)CC5)c2)O4)C=CC1CCO.

What is the InChIKey of 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine?

The InChIKey is CFQPARHNSPVOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65N3O7/c1-5-27-18-30(11-9-28(27)15-16-53)36-19-33-21-40(55)34(17-26(2)3)20-37(33)46-44(57-4)24-42-38(45(36)46)23-41(56)48(58-42)31-13-14-39(54)43(22-31)59-47-29-7-6-8-35(47)32(12-10-29)25-52-49(50)51/h9,11,13-14,20-22,24,26-30,32,35-36,41,47-48,53-56H,5-8,10,12,15-19,23,25H2,1-4H3,(H4,50,51,52).

What are the key properties of 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine?

2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine has a molecular weight of 808.07 g/mol, XLogP of 8.10, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-[5-[5-[5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-2-bicyclo[3.3.1]nonanyl]methyl]guanidine is sourced from PubChem (CID 163034826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).