(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-[4-(trifluoromethyl)piperazin-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

C46H67F3N2O11 — CID 53321605

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-[4-(trifluoromethyl)piperazin-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-[4-(trifluoromethyl)piperazin-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 53321605) has the molecular formula C46H67F3N2O11 and a molecular weight of 881.04 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-[4-(trifluoromethyl)piperazin-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-[4-(trifluoromethyl)piperazin-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: 53321605
• Molecular Formula: C46H67F3N2O11
• Molecular Weight: 881.04 g/mol
• Exact Mass: 880.47
• 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-[4-(trifluoromethyl)piperazin-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](CN4CCN(C(F)(F)F)CC4)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
• InChI: InChI=1S/C46H67F3N2O11/c1-24-16-28-6-8-33-25(2)17-30(55-33)10-11-45-22-38-41(61-45)42-43(60-38)44(62-45)40-34(59-42)9-7-29(57-40)18-27(52)19-32-36(21-35(56-28)26(24)3)58-37(39(32)54-5)20-31(53-4)23-50-12-14-51(15-13-50)46(47,48)49/h24,28-44H,2-3,6-23H2,1,4-5H3/t24-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+/m1/s1
• InChIKey: YHMXJROZAXAPSD-LINFNXQUSA-N
• XLogP: 5.27
• TPSA: 115.85 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.04
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[4-(trifluoromethyl)piperazin-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-[4-(trifluoromethyl)piperazin-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 53321605) 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-[4-(trifluoromethyl)piperazin-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-[4-(trifluoromethyl)piperazin-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-[4-(trifluoromethyl)piperazin-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](CN4CCN(C(F)(F)F)CC4)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-[4-(trifluoromethyl)piperazin-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 YHMXJROZAXAPSD-LINFNXQUSA-N. The full InChI is InChI=1S/C46H67F3N2O11/c1-24-16-28-6-8-33-25(2)17-30(55-33)10-11-45-22-38-41(61-45)42-43(60-38)44(62-45)40-34(59-42)9-7-29(57-40)18-27(52)19-32-36(21-35(56-28)26(24)3)58-37(39(32)54-5)20-31(53-4)23-50-12-14-51(15-13-50)46(47,48)49/h24,28-44H,2-3,6-23H2,1,4-5H3/t24-,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-[4-(trifluoromethyl)piperazin-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-[4-(trifluoromethyl)piperazin-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 881.04 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 13 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-[4-(trifluoromethyl)piperazin-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 53321605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).