(31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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

C41H57F3O12 — CID 59952653

About (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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

(31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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 59952653) has the molecular formula C41H57F3O12 and a molecular weight of 798.89 g/mol. Its IUPAC name is (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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: (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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: 59952653
• Molecular Formula: C41H57F3O12
• Molecular Weight: 798.89 g/mol
• Exact Mass: 798.38
• IUPAC Name: (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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(O3)C3OC(CCC3O[C@H]6C5O4)CC(=O)CC3C(CC4OC(CCC1O2)CC(C)C4=C)OC(CC(O)C(O)C(F)(F)F)C3OC
• InChI: InChI=1S/C41H57F3O12/c1-18-11-22-5-7-27-19(2)12-24(49-27)9-10-40-17-32-35(55-40)36-37(54-32)38(56-40)34-28(53-36)8-6-23(51-34)13-21(45)14-25-30(16-29(50-22)20(18)3)52-31(33(25)48-4)15-26(46)39(47)41(42,43)44/h18,22-39,46-47H,2-3,5-17H2,1,4H3/t18?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36-,37?,38?,39?,40?/m0/s1
• InChIKey: UNRNEHYICMIWGA-WSCNNHCKSA-N
• XLogP: 4.40
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.89
LogP ≤ 5	4.40
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 (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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 (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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 59952653) is (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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 (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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 (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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(O3)C3OC(CCC3O[C@H]6C5O4)CC(=O)CC3C(CC4OC(CCC1O2)CC(C)C4=C)OC(CC(O)C(O)C(F)(F)F)C3OC.

What is the InChIKey of (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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 UNRNEHYICMIWGA-WSCNNHCKSA-N. The full InChI is InChI=1S/C41H57F3O12/c1-18-11-22-5-7-27-19(2)12-24(49-27)9-10-40-17-32-35(55-40)36-37(54-32)38(56-40)34-28(53-36)8-6-23(51-34)13-21(45)14-25-30(16-29(50-22)20(18)3)52-31(33(25)48-4)15-26(46)39(47)41(42,43)44/h18,22-39,46-47H,2-3,5-17H2,1,4H3/t18?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36-,37?,38?,39?,40?/m0/s1.

What are the key properties of (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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?

(31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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 798.89 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (31R)-21-methoxy-14-methyl-8,15-dimethylidene-20-(4,4,4-trifluoro-2,3-dihydroxybutyl)-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 59952653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).