[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate

C33H40N2O6 — CID 130235195

IUPAC[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1cncn1-c1ccccc1)C(C)(C)[C@@H](C)CC3C
InChIInChI=1S/C33H40N2O6/c1-19-15-32-21(3)13-20(2)30(4,5)24(26(32)36)14-22-17-39-31(6,7)41-28(22)33(32,38)27(19)40-29(37)25-16-34-18-35(25)23-11-9-8-10-12-23/h8-12,14-16,18,20-21,24,27-28,38H,13,17H2,1-7H3/t20-,21?,24+,27-,28+,32?,33+/m0/s1
InChIKeyVCESQPPUZLCTKY-IQZAADHFSA-N
MW560.69 g/mol
LogP5.05
Rot. Bonds3

About [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate

[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate (PubChem CID 130235195) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate
PubChem CID130235195
Molecular FormulaC33H40N2O6
Molecular Weight560.69 g/mol
Exact Mass560.29
IUPAC Name[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1cncn1-c1ccccc1)C(C)(C)[C@@H](C)CC3C
InChIInChI=1S/C33H40N2O6/c1-19-15-32-21(3)13-20(2)30(4,5)24(26(32)36)14-22-17-39-31(6,7)41-28(22)33(32,38)27(19)40-29(37)25-16-34-18-35(25)23-11-9-8-10-12-23/h8-12,14-16,18,20-21,24,27-28,38H,13,17H2,1-7H3/t20-,21?,24+,27-,28+,32?,33+/m0/s1
InChIKeyVCESQPPUZLCTKY-IQZAADHFSA-N
XLogP5.05
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate?
The IUPAC name of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate (CID 130235195) is [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate.
What is the SMILES notation for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate?
The canonical SMILES for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate is CC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1cncn1-c1ccccc1)C(C)(C)[C@@H](C)CC3C.
What is the InChIKey of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate?
The InChIKey is VCESQPPUZLCTKY-IQZAADHFSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-19-15-32-21(3)13-20(2)30(4,5)24(26(32)36)14-22-17-39-31(6,7)41-28(22)33(32,38)27(19)40-29(37)25-16-34-18-35(25)23-11-9-8-10-12-23/h8-12,14-16,18,20-21,24,27-28,38H,13,17H2,1-7H3/t20-,21?,24+,27-,28+,32?,33+/m0/s1.
What are the key properties of [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate?
[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 130235195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).