(27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate

C76H41F9O10S5 — CID 159392618

About (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate

(27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 159392618) has the molecular formula C76H41F9O10S5 and a molecular weight of 1445.47 g/mol. Its IUPAC name is (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate
• PubChem CID: 159392618
• Molecular Formula: C76H41F9O10S5
• Molecular Weight: 1445.47 g/mol
• Exact Mass: 1444.12
• IUPAC Name: (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate
• SMILES: Cc1ccc2c(c1)c1ccccc1c1cc3c(cc21)sc1cc2c4ccc(OS(=O)(=O)C(F)(F)F)cc4c4ccccc4c2cc13.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.Oc1ccc2c(c1)c1ccccc1c1cc3c(cc21)sc1cc2c4ccc(O)cc4c4ccccc4c2cc13
• InChI: InChI=1S/C38H21F3O3S2.C36H20O2S.C2F6O5S2/c1-20-10-12-26-28(14-20)22-6-2-4-8-24(22)30-16-34-35-17-31-25-9-5-3-7-23(25)29-15-21(44-46(42,43)38(39,40)41)11-13-27(29)33(31)19-37(35)45-36(34)18-32(26)30;37-19-9-11-25-27(13-19)21-5-1-3-7-23(21)29-15-33-34-16-30-24-8-4-2-6-22(24)28-14-20(38)10-12-26(28)32(30)18-36(34)39-35(33)17-31(25)29;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-19H,1H3;1-18,37-38H
• InChIKey: LMHSHNXMFWWPHL-UHFFFAOYSA-N
• XLogP: 22.60
• TPSA: 161.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.47
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate?

The IUPAC name of (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 159392618) is (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate.

What is the SMILES notation for (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate?

The canonical SMILES for (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate is Cc1ccc2c(c1)c1ccccc1c1cc3c(cc21)sc1cc2c4ccc(OS(=O)(=O)C(F)(F)F)cc4c4ccccc4c2cc13.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.Oc1ccc2c(c1)c1ccccc1c1cc3c(cc21)sc1cc2c4ccc(O)cc4c4ccccc4c2cc13.

What is the InChIKey of (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate?

The InChIKey is LMHSHNXMFWWPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21F3O3S2.C36H20O2S.C2F6O5S2/c1-20-10-12-26-28(14-20)22-6-2-4-8-24(22)30-16-34-35-17-31-25-9-5-3-7-23(25)29-15-21(44-46(42,43)38(39,40)41)11-13-27(29)33(31)19-37(35)45-36(34)18-32(26)30;37-19-9-11-25-27(13-19)21-5-1-3-7-23(21)29-15-33-34-16-30-24-8-4-2-6-22(24)28-14-20(38)10-12-26(28)32(30)18-36(34)39-35(33)17-31(25)29;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-19H,1H3;1-18,37-38H;.

What are the key properties of (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate?

(27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 1445.47 g/mol, XLogP of 22.60, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 159392618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).