(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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

C44H65NO11 — CID 53318923

About (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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

(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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 53318923) has the molecular formula C44H65NO11 and a molecular weight of 784.00 g/mol. Its IUPAC name is (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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: (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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: 53318923
• Molecular Formula: C44H65NO11
• Molecular Weight: 784.00 g/mol
• Exact Mass: 783.46
• IUPAC Name: (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@@H](CN4CC4C)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
• InChI: InChI=1S/C44H65NO11/c1-22-13-27-7-9-32-23(2)14-29(49-32)11-12-44-19-37-40(55-44)41-42(54-37)43(56-44)39-33(53-41)10-8-28(51-39)15-26(46)16-31-35(18-34(50-27)25(22)4)52-36(38(31)48-6)17-30(47-5)21-45-20-24(45)3/h22,24,27-43H,2,4,7-21H2,1,3,5-6H3/t22-,24?,27+,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39+,40+,41+,42-,43+,44+,45?/m1/s1
• InChIKey: XOBWFJSYGSLGIJ-IBBQWPRFSA-N
• XLogP: 4.84
• TPSA: 112.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.00
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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 (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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 53318923) is (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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 (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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 (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@@H](CN4CC4C)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.

What is the InChIKey of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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 XOBWFJSYGSLGIJ-IBBQWPRFSA-N. The full InChI is InChI=1S/C44H65NO11/c1-22-13-27-7-9-32-23(2)14-29(49-32)11-12-44-19-37-40(55-44)41-42(54-37)43(56-44)39-33(53-41)10-8-28(51-39)15-26(46)16-31-35(18-34(50-27)25(22)4)52-36(38(31)48-6)17-30(47-5)21-45-20-24(45)3/h22,24,27-43H,2,4,7-21H2,1,3,5-6H3/t22-,24?,27+,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39+,40+,41+,42-,43+,44+,45?/m1/s1.

What are the key properties of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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?

(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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 784.00 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-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 53318923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).