[23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate

C64H56F6O12S2 — CID 102524692

About [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate

[23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate (PubChem CID 102524692) has the molecular formula C64H56F6O12S2 and a molecular weight of 1195.26 g/mol. Its IUPAC name is [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate
• PubChem CID: 102524692
• Molecular Formula: C64H56F6O12S2
• Molecular Weight: 1195.26 g/mol
• Exact Mass: 1194.31
• IUPAC Name: [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate
• SMILES: CCCOc1c2cccc1Cc1cccc(c1O)Cc1cc(-c3cc4c(OS(=O)(=O)C(F)(F)F)c(c3)Cc3cccc(c3O)Cc3cccc(c3OCCC)Cc3cccc(c3O)C4)cc(c1OS(=O)(=O)C(F)(F)F)Cc1cccc(c1O)C2
• InChI: InChI=1S/C64H56F6O12S2/c1-3-23-79-59-45-19-9-20-46(59)26-38-12-6-16-42(56(38)72)30-52-34-49(33-51(61(52)81-83(75,76)63(65,66)67)29-41-15-5-11-37(25-45)55(41)71)50-35-53-31-43-17-7-13-39(57(43)73)27-47-21-10-22-48(60(47)80-24-4-2)28-40-14-8-18-44(58(40)74)32-54(36-50)62(53)82-84(77,78)64(68,69)70/h5-22,33-36,71-74H,3-4,23-32H2,1-2H3
• InChIKey: VJLAFQIMLJCCJV-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.26
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate?

The IUPAC name of [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate (CID 102524692) is [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate.

What is the SMILES notation for [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate?

The canonical SMILES for [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate is CCCOc1c2cccc1Cc1cccc(c1O)Cc1cc(-c3cc4c(OS(=O)(=O)C(F)(F)F)c(c3)Cc3cccc(c3O)Cc3cccc(c3OCCC)Cc3cccc(c3O)C4)cc(c1OS(=O)(=O)C(F)(F)F)Cc1cccc(c1O)C2.

What is the InChIKey of [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate?

The InChIKey is VJLAFQIMLJCCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56F6O12S2/c1-3-23-79-59-45-19-9-20-46(59)26-38-12-6-16-42(56(38)72)30-52-34-49(33-51(61(52)81-83(75,76)63(65,66)67)29-41-15-5-11-37(25-45)55(41)71)50-35-53-31-43-17-7-13-39(57(43)73)27-47-21-10-22-48(60(47)80-24-4-2)28-40-14-8-18-44(58(40)74)32-54(36-50)62(53)82-84(77,78)64(68,69)70/h5-22,33-36,71-74H,3-4,23-32H2,1-2H3.

What are the key properties of [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate?

[23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate has a molecular weight of 1195.26 g/mol, XLogP of 13.56, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [23-[25,27-dihydroxy-26-propoxy-28-(trifluoromethylsulfonyloxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-26,28-dihydroxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102524692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).