13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

C26H38O4 — CID 90132731

IUPAC13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
SMILESCC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1(OC=O)CCCC31
InChIInChI=1S/C26H38O4/c1-16(2)17-14-25-12-8-19-23(3,9-6-10-24(19,4)22(28)29)21(25)13-18(17)26(30-15-27)11-5-7-20(25)26/h14-16,18-21H,5-13H2,1-4H3,(H,28,29)
InChIKeySDYAPDAOWDTMAJ-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.61
Rot. Bonds4

About 13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (PubChem CID 90132731) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.

Molecular Properties

Compound Name13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
PubChem CID90132731
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
SMILESCC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1(OC=O)CCCC31
InChIInChI=1S/C26H38O4/c1-16(2)17-14-25-12-8-19-23(3,9-6-10-24(19,4)22(28)29)21(25)13-18(17)26(30-15-27)11-5-7-20(25)26/h14-16,18-21H,5-13H2,1-4H3,(H,28,29)
InChIKeySDYAPDAOWDTMAJ-UHFFFAOYSA-N
XLogP5.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The IUPAC name of 13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (CID 90132731) is 13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.
What is the SMILES notation for 13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The canonical SMILES for 13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1(OC=O)CCCC31.
What is the InChIKey of 13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The InChIKey is SDYAPDAOWDTMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-16(2)17-14-25-12-8-19-23(3,9-6-10-24(19,4)22(28)29)21(25)13-18(17)26(30-15-27)11-5-7-20(25)26/h14-16,18-21H,5-13H2,1-4H3,(H,28,29).
What are the key properties of 13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid has a molecular weight of 414.59 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is sourced from PubChem (CID 90132731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).