[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate

C33H40N2O6 — CID 130235194

IUPAC[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate
SMILESCC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1cncn1-c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C33H40N2O6/c1-18-14-32-19(2)12-23-25(30(23,3)4)22(26(32)36)13-20-16-39-31(5,6)41-28(20)33(32,38)27(18)40-29(37)24-15-34-17-35(24)21-10-8-7-9-11-21/h7-11,13-15,17,19,22-23,25-28,36,38H,12,16H2,1-6H3/t19-,22+,23-,25+,26?,27+,28-,32+,33-/m1/s1
InChIKeyJGHWWVABPPMTRD-XAPWUHTASA-N
MW560.69 g/mol
LogP4.46
Rot. Bonds3

About [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate

[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate (PubChem CID 130235194) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate
PubChem CID130235194
Molecular FormulaC33H40N2O6
Molecular Weight560.69 g/mol
Exact Mass560.29
IUPAC Name[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate
SMILESCC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1cncn1-c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C33H40N2O6/c1-18-14-32-19(2)12-23-25(30(23,3)4)22(26(32)36)13-20-16-39-31(5,6)41-28(20)33(32,38)27(18)40-29(37)24-15-34-17-35(24)21-10-8-7-9-11-21/h7-11,13-15,17,19,22-23,25-28,36,38H,12,16H2,1-6H3/t19-,22+,23-,25+,26?,27+,28-,32+,33-/m1/s1
InChIKeyJGHWWVABPPMTRD-XAPWUHTASA-N
XLogP4.46
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate?
The IUPAC name of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate (CID 130235194) is [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate.
What is the SMILES notation for [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate?
The canonical SMILES for [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate is CC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1cncn1-c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate?
The InChIKey is JGHWWVABPPMTRD-XAPWUHTASA-N. The full InChI is InChI=1S/C33H40N2O6/c1-18-14-32-19(2)12-23-25(30(23,3)4)22(26(32)36)13-20-16-39-31(5,6)41-28(20)33(32,38)27(18)40-29(37)24-15-34-17-35(24)21-10-8-7-9-11-21/h7-11,13-15,17,19,22-23,25-28,36,38H,12,16H2,1-6H3/t19-,22+,23-,25+,26?,27+,28-,32+,33-/m1/s1.
What are the key properties of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate?
[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 130235194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).