[5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate

C68H82F6O10S2 — CID 132546819

IUPAC[5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C68H82F6O10S2/c1-61(2,3)49-25-37-19-39-27-50(62(4,5)6)29-41(56(39)76)21-45-33-53(65(13,14)15)35-47(59(45)83-85(79,80)67(69,70)71)23-43-31-52(64(10,11)12)32-44(58(43)78)24-48-36-54(66(16,17)18)34-46(60(48)84-86(81,82)68(72,73)74)22-42-30-51(63(7,8)9)28-40(57(42)77)20-38(26-49)55(37)75/h25-36,75-78H,19-24H2,1-18H3
InChIKeyMAEMXNZNMSOCSQ-UHFFFAOYSA-N
MW1237.52 g/mol
LogP16.61
Rot. Bonds4

About [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate

[5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate (PubChem CID 132546819) has the molecular formula C68H82F6O10S2 and a molecular weight of 1237.52 g/mol. Its IUPAC name is [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate
PubChem CID132546819
Molecular FormulaC68H82F6O10S2
Molecular Weight1237.52 g/mol
Exact Mass1236.53
IUPAC Name[5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C68H82F6O10S2/c1-61(2,3)49-25-37-19-39-27-50(62(4,5)6)29-41(56(39)76)21-45-33-53(65(13,14)15)35-47(59(45)83-85(79,80)67(69,70)71)23-43-31-52(64(10,11)12)32-44(58(43)78)24-48-36-54(66(16,17)18)34-46(60(48)84-86(81,82)68(72,73)74)22-42-30-51(63(7,8)9)28-40(57(42)77)20-38(26-49)55(37)75/h25-36,75-78H,19-24H2,1-18H3
InChIKeyMAEMXNZNMSOCSQ-UHFFFAOYSA-N
XLogP16.61
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.52
LogP ≤ 516.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate?
The IUPAC name of [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate (CID 132546819) is [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate?
The canonical SMILES for [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)C(F)(F)F)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate?
The InChIKey is MAEMXNZNMSOCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H82F6O10S2/c1-61(2,3)49-25-37-19-39-27-50(62(4,5)6)29-41(56(39)76)21-45-33-53(65(13,14)15)35-47(59(45)83-85(79,80)67(69,70)71)23-43-31-52(64(10,11)12)32-44(58(43)78)24-48-36-54(66(16,17)18)34-46(60(48)84-86(81,82)68(72,73)74)22-42-30-51(63(7,8)9)28-40(57(42)77)20-38(26-49)55(37)75/h25-36,75-78H,19-24H2,1-18H3.
What are the key properties of [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate?
[5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate has a molecular weight of 1237.52 g/mol, XLogP of 16.61, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 132546819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).