(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) 1-methylindazole-3-carboxylate

C32H40N2O6 — CID 123419650

IUPAC(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) 1-methylindazole-3-carboxylate
SMILESCC1=CC23C(C)CC4C(C(C=C5COC(C)(C)OC5C2(O)C1OC(=O)c1nn(C)c2ccccc12)C3O)C4(C)C
InChIInChI=1S/C32H40N2O6/c1-16-14-31-17(2)12-21-23(29(21,3)4)20(25(31)35)13-18-15-38-30(5,6)40-27(18)32(31,37)26(16)39-28(36)24-19-10-8-9-11-22(19)34(7)33-24/h8-11,13-14,17,20-21,23,25-27,35,37H,12,15H2,1-7H3
InChIKeyJUFNDEPWQSRHFC-UHFFFAOYSA-N
MW548.68 g/mol
LogP4.16
Rot. Bonds2

About (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) 1-methylindazole-3-carboxylate

(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) 1-methylindazole-3-carboxylate (PubChem CID 123419650) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is (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) 1-methylindazole-3-carboxylate.

Molecular Properties

Compound Name(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) 1-methylindazole-3-carboxylate
PubChem CID123419650
Molecular FormulaC32H40N2O6
Molecular Weight548.68 g/mol
Exact Mass548.29
IUPAC Name(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) 1-methylindazole-3-carboxylate
SMILESCC1=CC23C(C)CC4C(C(C=C5COC(C)(C)OC5C2(O)C1OC(=O)c1nn(C)c2ccccc12)C3O)C4(C)C
InChIInChI=1S/C32H40N2O6/c1-16-14-31-17(2)12-21-23(29(21,3)4)20(25(31)35)13-18-15-38-30(5,6)40-27(18)32(31,37)26(16)39-28(36)24-19-10-8-9-11-22(19)34(7)33-24/h8-11,13-14,17,20-21,23,25-27,35,37H,12,15H2,1-7H3
InChIKeyJUFNDEPWQSRHFC-UHFFFAOYSA-N
XLogP4.16
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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) 1-methylindazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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) 1-methylindazole-3-carboxylate?
The IUPAC name of (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) 1-methylindazole-3-carboxylate (CID 123419650) is (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) 1-methylindazole-3-carboxylate.
What is the SMILES notation for (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) 1-methylindazole-3-carboxylate?
The canonical SMILES for (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) 1-methylindazole-3-carboxylate is CC1=CC23C(C)CC4C(C(C=C5COC(C)(C)OC5C2(O)C1OC(=O)c1nn(C)c2ccccc12)C3O)C4(C)C.
What is the InChIKey of (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) 1-methylindazole-3-carboxylate?
The InChIKey is JUFNDEPWQSRHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-16-14-31-17(2)12-21-23(29(21,3)4)20(25(31)35)13-18-15-38-30(5,6)40-27(18)32(31,37)26(16)39-28(36)24-19-10-8-9-11-22(19)34(7)33-24/h8-11,13-14,17,20-21,23,25-27,35,37H,12,15H2,1-7H3.
What are the key properties of (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) 1-methylindazole-3-carboxylate?
(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) 1-methylindazole-3-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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) 1-methylindazole-3-carboxylate is sourced from PubChem (CID 123419650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).