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

C34H40N2O6 — CID 118441116

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

[(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate (PubChem CID 118441116) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate
• PubChem CID: 118441116
• Molecular Formula: C34H40N2O6
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.29
• IUPAC Name: [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate
• SMILES: CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4C2(O)[C@H]1OC(=O)c1c(-c2ccccc2)cnn1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
• InChI: InChI=1S/C34H40N2O6/c1-18-15-33-19(2)13-24-25(31(24,3)4)22(27(33)37)14-21-17-40-32(5,6)42-29(21)34(33,39)28(18)41-30(38)26-23(16-35-36(26)7)20-11-9-8-10-12-20/h8-12,14-16,19,22,24-25,28-29,39H,13,17H2,1-7H3/t19-,22+,24-,25+,28+,29-,33+,34?/m1/s1
• InChIKey: MKZSHIWMDTXAIN-SQUQENGDSA-N
• XLogP: 4.88
• TPSA: 99.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate?

The IUPAC name of [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate (CID 118441116) is [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate.

What is the SMILES notation for [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate?

The canonical SMILES for [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4C2(O)[C@H]1OC(=O)c1c(-c2ccccc2)cnn1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C.

What is the InChIKey of [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate?

The InChIKey is MKZSHIWMDTXAIN-SQUQENGDSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-18-15-33-19(2)13-24-25(31(24,3)4)22(27(33)37)14-21-17-40-32(5,6)42-29(21)34(33,39)28(18)41-30(38)26-23(16-35-36(26)7)20-11-9-8-10-12-20/h8-12,14-16,19,22,24-25,28-29,39H,13,17H2,1-7H3/t19-,22+,24-,25+,28+,29-,33+,34?/m1/s1.

What are the key properties of [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate?

[(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate has a molecular weight of 572.70 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 118441116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).