20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

C41H60O12 — CID 18716232

About 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (PubChem CID 18716232) has the molecular formula C41H60O12 and a molecular weight of 744.92 g/mol. Its IUPAC name is 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.

Molecular Properties

• Compound Name: 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
• PubChem CID: 18716232
• Molecular Formula: C41H60O12
• Molecular Weight: 744.92 g/mol
• Exact Mass: 744.41
• IUPAC Name: 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
• SMILES: C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CCO)C8OC)OC7C6O3)C5O4
• InChI: InChI=1S/C41H60O12/c1-20-13-25-5-7-29-21(2)14-27(46-29)9-11-41-19-34-37(52-41)38-39(51-34)40(53-41)36-30(50-38)8-6-26(48-36)15-24(44)16-28-32(18-31(47-25)22(20)3)49-33(35(28)45-4)17-23(43)10-12-42/h20,23,25-40,42-43H,2-3,5-19H2,1,4H3
• InChIKey: RIOXTDQAPJAEET-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.92
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

The IUPAC name of 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (CID 18716232) is 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.

What is the SMILES notation for 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

The canonical SMILES for 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CCO)C8OC)OC7C6O3)C5O4.

What is the InChIKey of 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

The InChIKey is RIOXTDQAPJAEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O12/c1-20-13-25-5-7-29-21(2)14-27(46-29)9-11-41-19-34-37(52-41)38-39(51-34)40(53-41)36-30(50-38)8-6-26(48-36)15-24(44)16-28-32(18-31(47-25)22(20)3)49-33(35(28)45-4)17-23(43)10-12-42/h20,23,25-40,42-43H,2-3,5-19H2,1,4H3.

What are the key properties of 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one has a molecular weight of 744.92 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2,4-dihydroxybutyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is sourced from PubChem (CID 18716232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).