[(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate

C26H30N2O5S — CID 54585274

IUPAC[(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate
SMILESCCC1[C@@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H30N2O5S/c1-6-20-22-19(15-28(20)33-34(30,31)17-13-11-16(2)12-14-17)26(3,4)32-24-18-9-7-8-10-21(18)27(5)25(29)23(22)24/h7-14,19-20,22H,6,15H2,1-5H3/t19-,20?,22+/m0/s1
InChIKeyJEJOUSWASMHTRF-PWKISDLSSA-N
MW482.60 g/mol
LogP4.13
Rot. Bonds4

About [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate

[(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate (PubChem CID 54585274) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate
PubChem CID54585274
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Name[(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate
SMILESCCC1[C@@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H30N2O5S/c1-6-20-22-19(15-28(20)33-34(30,31)17-13-11-16(2)12-14-17)26(3,4)32-24-18-9-7-8-10-21(18)27(5)25(29)23(22)24/h7-14,19-20,22H,6,15H2,1-5H3/t19-,20?,22+/m0/s1
InChIKeyJEJOUSWASMHTRF-PWKISDLSSA-N
XLogP4.13
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate (CID 54585274) is [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate is CCC1[C@@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate?
The InChIKey is JEJOUSWASMHTRF-PWKISDLSSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-6-20-22-19(15-28(20)33-34(30,31)17-13-11-16(2)12-14-17)26(3,4)32-24-18-9-7-8-10-21(18)27(5)25(29)23(22)24/h7-14,19-20,22H,6,15H2,1-5H3/t19-,20?,22+/m0/s1.
What are the key properties of [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate?
[(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate has a molecular weight of 482.60 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54585274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).