methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

C29H38N2O6 — CID 137332338

IUPACmethyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCOC(=O)C1CC(C(=O)C2(C)CCCC3(C)C2CCC24C=C(C(C)C)C(CC32)C2C(=O)OC(=O)C24)=NN1
InChIInChI=1S/C29H38N2O6/c1-14(2)16-13-29-10-7-19-27(3,20(29)11-15(16)21-22(29)26(35)37-25(21)34)8-6-9-28(19,4)23(32)17-12-18(31-30-17)24(33)36-5/h13-15,18-22,31H,6-12H2,1-5H3
InChIKeyYMRYLCAOQQVNRX-UHFFFAOYSA-N
MW510.63 g/mol
LogP3.59
Rot. Bonds4

About methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (PubChem CID 137332338) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
PubChem CID137332338
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Namemethyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCOC(=O)C1CC(C(=O)C2(C)CCCC3(C)C2CCC24C=C(C(C)C)C(CC32)C2C(=O)OC(=O)C24)=NN1
InChIInChI=1S/C29H38N2O6/c1-14(2)16-13-29-10-7-19-27(3,20(29)11-15(16)21-22(29)26(35)37-25(21)34)8-6-9-28(19,4)23(32)17-12-18(31-30-17)24(33)36-5/h13-15,18-22,31H,6-12H2,1-5H3
InChIKeyYMRYLCAOQQVNRX-UHFFFAOYSA-N
XLogP3.59
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (CID 137332338) is methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is COC(=O)C1CC(C(=O)C2(C)CCCC3(C)C2CCC24C=C(C(C)C)C(CC32)C2C(=O)OC(=O)C24)=NN1.
What is the InChIKey of methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The InChIKey is YMRYLCAOQQVNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-14(2)16-13-29-10-7-19-27(3,20(29)11-15(16)21-22(29)26(35)37-25(21)34)8-6-9-28(19,4)23(32)17-12-18(31-30-17)24(33)36-5/h13-15,18-22,31H,6-12H2,1-5H3.
What are the key properties of methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 137332338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).