[2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate

C32H22F9NO15S3 — CID 58685408

IUPAC[2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)C(F)(F)F)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2OS(=O)(=O)C(F)(F)F)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C32H22F9NO15S3/c1-50-19-9-13(5-6-17(19)55-58(44,45)30(33,34)35)23-24-16-11-20(51-2)21(56-59(46,47)31(36,37)38)12-18(16)54-29(43)26(24)42-8-7-14-15(25(23)42)10-22(52-3)28(53-4)27(14)57-60(48,49)32(39,40)41/h5-6,9-12H,7-8H2,1-4H3
InChIKeyMWJCJCGAOOPTQP-UHFFFAOYSA-N
MW927.70 g/mol
LogP6.36
Rot. Bonds11

About [2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate

[2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate (PubChem CID 58685408) has the molecular formula C32H22F9NO15S3 and a molecular weight of 927.70 g/mol. Its IUPAC name is [2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate
PubChem CID58685408
Molecular FormulaC32H22F9NO15S3
Molecular Weight927.70 g/mol
Exact Mass927.00
IUPAC Name[2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)C(F)(F)F)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2OS(=O)(=O)C(F)(F)F)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C32H22F9NO15S3/c1-50-19-9-13(5-6-17(19)55-58(44,45)30(33,34)35)23-24-16-11-20(51-2)21(56-59(46,47)31(36,37)38)12-18(16)54-29(43)26(24)42-8-7-14-15(25(23)42)10-22(52-3)28(53-4)27(14)57-60(48,49)32(39,40)41/h5-6,9-12H,7-8H2,1-4H3
InChIKeyMWJCJCGAOOPTQP-UHFFFAOYSA-N
XLogP6.36
TPSA202.17 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.70
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate (CID 58685408) is [2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate is COc1cc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)C(F)(F)F)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2OS(=O)(=O)C(F)(F)F)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is MWJCJCGAOOPTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F9NO15S3/c1-50-19-9-13(5-6-17(19)55-58(44,45)30(33,34)35)23-24-16-11-20(51-2)21(56-59(46,47)31(36,37)38)12-18(16)54-29(43)26(24)42-8-7-14-15(25(23)42)10-22(52-3)28(53-4)27(14)57-60(48,49)32(39,40)41/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of [2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate?
[2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 927.70 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58685408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).