[17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate

C30H16F6O8S2 — CID 153369876

IUPAC[17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate
SMILESCc1c(O)c2ccc3c4ccc5c(OS(=O)(=O)C(F)(F)F)c(C)c(OS(=O)(=O)C(F)(F)F)c6ccc(c7ccc(c1O)c2c37)c4c56
InChIInChI=1S/C30H16F6O8S2/c1-11-25(37)17-7-3-13-15-5-9-19-24-20(10-6-16(22(15)24)14-4-8-18(26(11)38)23(17)21(13)14)28(44-46(41,42)30(34,35)36)12(2)27(19)43-45(39,40)29(31,32)33/h3-10,37-38H,1-2H3
InChIKeyXRYLKBCHLRWCCA-UHFFFAOYSA-N
MW682.57 g/mol
LogP7.97
Rot. Bonds4

About [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate

[17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate (PubChem CID 153369876) has the molecular formula C30H16F6O8S2 and a molecular weight of 682.57 g/mol. Its IUPAC name is [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate
PubChem CID153369876
Molecular FormulaC30H16F6O8S2
Molecular Weight682.57 g/mol
Exact Mass682.02
IUPAC Name[17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate
SMILESCc1c(O)c2ccc3c4ccc5c(OS(=O)(=O)C(F)(F)F)c(C)c(OS(=O)(=O)C(F)(F)F)c6ccc(c7ccc(c1O)c2c37)c4c56
InChIInChI=1S/C30H16F6O8S2/c1-11-25(37)17-7-3-13-15-5-9-19-24-20(10-6-16(22(15)24)14-4-8-18(26(11)38)23(17)21(13)14)28(44-46(41,42)30(34,35)36)12(2)27(19)43-45(39,40)29(31,32)33/h3-10,37-38H,1-2H3
InChIKeyXRYLKBCHLRWCCA-UHFFFAOYSA-N
XLogP7.97
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.57
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

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(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
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[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide
CID 159597082
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid
CID 150195557
[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
[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate
CID 58731389

Frequently Asked Questions

What is the IUPAC name of [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate?
The IUPAC name of [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate (CID 153369876) is [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate.
What is the SMILES notation for [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate?
The canonical SMILES for [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate is Cc1c(O)c2ccc3c4ccc5c(OS(=O)(=O)C(F)(F)F)c(C)c(OS(=O)(=O)C(F)(F)F)c6ccc(c7ccc(c1O)c2c37)c4c56.
What is the InChIKey of [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate?
The InChIKey is XRYLKBCHLRWCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F6O8S2/c1-11-25(37)17-7-3-13-15-5-9-19-24-20(10-6-16(22(15)24)14-4-8-18(26(11)38)23(17)21(13)14)28(44-46(41,42)30(34,35)36)12(2)27(19)43-45(39,40)29(31,32)33/h3-10,37-38H,1-2H3.
What are the key properties of [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate?
[17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate has a molecular weight of 682.57 g/mol, XLogP of 7.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 153369876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).