(5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate

C34H42N2O6 — CID 123252154

IUPAC(5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate
SMILESCC1=CC23CC(C)CC4C(C(C=C5COC(C)(C)OC5C2(O)C1OC(=O)c1cncn1-c1ccccc1)C3O)C4(C)C
InChIInChI=1S/C34H42N2O6/c1-19-12-24-26(31(24,3)4)23-13-21-17-40-32(5,6)42-29(21)34(39)28(20(2)15-33(34,14-19)27(23)37)41-30(38)25-16-35-18-36(25)22-10-8-7-9-11-22/h7-11,13,15-16,18-19,23-24,26-29,37,39H,12,14,17H2,1-6H3
InChIKeyDBAKGUPNGHEHCD-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.85
Rot. Bonds3

About (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate

(5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate (PubChem CID 123252154) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name(5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate
PubChem CID123252154
Molecular FormulaC34H42N2O6
Molecular Weight574.72 g/mol
Exact Mass574.30
IUPAC Name(5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate
SMILESCC1=CC23CC(C)CC4C(C(C=C5COC(C)(C)OC5C2(O)C1OC(=O)c1cncn1-c1ccccc1)C3O)C4(C)C
InChIInChI=1S/C34H42N2O6/c1-19-12-24-26(31(24,3)4)23-13-21-17-40-32(5,6)42-29(21)34(39)28(20(2)15-33(34,14-19)27(23)37)41-30(38)25-16-35-18-36(25)22-10-8-7-9-11-22/h7-11,13,15-16,18-19,23-24,26-29,37,39H,12,14,17H2,1-6H3
InChIKeyDBAKGUPNGHEHCD-UHFFFAOYSA-N
XLogP4.85
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate?
The IUPAC name of (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate (CID 123252154) is (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate.
What is the SMILES notation for (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate?
The canonical SMILES for (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate is CC1=CC23CC(C)CC4C(C(C=C5COC(C)(C)OC5C2(O)C1OC(=O)c1cncn1-c1ccccc1)C3O)C4(C)C.
What is the InChIKey of (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate?
The InChIKey is DBAKGUPNGHEHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-19-12-24-26(31(24,3)4)23-13-21-17-40-32(5,6)42-29(21)34(39)28(20(2)15-33(34,14-19)27(23)37)41-30(38)25-16-35-18-36(25)22-10-8-7-9-11-22/h7-11,13,15-16,18-19,23-24,26-29,37,39H,12,14,17H2,1-6H3.
What are the key properties of (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate?
(5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,20-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 123252154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).