methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate

C32H31N3O4S — CID 59118027

IUPACmethyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate
SMILESCCSCc1ccc2c(c1)c1c3c(c4c5cc(C)ccc5n5c4c1n2C1(C)OC5CC1(C)C(=O)OC)C(=O)NC3
InChIInChI=1S/C32H31N3O4S/c1-6-40-15-17-8-10-22-19(12-17)24-20-14-33-29(36)26(20)25-18-11-16(2)7-9-21(18)34-23-13-31(3,30(37)38-5)32(4,39-23)35(22)28(24)27(25)34/h7-12,23H,6,13-15H2,1-5H3,(H,33,36)
InChIKeyANKCLSOHUMHSNU-UHFFFAOYSA-N
MW553.68 g/mol
LogP6.49
Rot. Bonds4

About methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate

methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate (PubChem CID 59118027) has the molecular formula C32H31N3O4S and a molecular weight of 553.68 g/mol. Its IUPAC name is methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate.

Molecular Properties

Compound Namemethyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate
PubChem CID59118027
Molecular FormulaC32H31N3O4S
Molecular Weight553.68 g/mol
Exact Mass553.20
IUPAC Namemethyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate
SMILESCCSCc1ccc2c(c1)c1c3c(c4c5cc(C)ccc5n5c4c1n2C1(C)OC5CC1(C)C(=O)OC)C(=O)NC3
InChIInChI=1S/C32H31N3O4S/c1-6-40-15-17-8-10-22-19(12-17)24-20-14-33-29(36)26(20)25-18-11-16(2)7-9-21(18)34-23-13-31(3,30(37)38-5)32(4,39-23)35(22)28(24)27(25)34/h7-12,23H,6,13-15H2,1-5H3,(H,33,36)
InChIKeyANKCLSOHUMHSNU-UHFFFAOYSA-N
XLogP6.49
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate?
The IUPAC name of methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate (CID 59118027) is methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate.
What is the SMILES notation for methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate?
The canonical SMILES for methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate is CCSCc1ccc2c(c1)c1c3c(c4c5cc(C)ccc5n5c4c1n2C1(C)OC5CC1(C)C(=O)OC)C(=O)NC3.
What is the InChIKey of methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate?
The InChIKey is ANKCLSOHUMHSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4S/c1-6-40-15-17-8-10-22-19(12-17)24-20-14-33-29(36)26(20)25-18-11-16(2)7-9-21(18)34-23-13-31(3,30(37)38-5)32(4,39-23)35(22)28(24)27(25)34/h7-12,23H,6,13-15H2,1-5H3,(H,33,36).
What are the key properties of methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate?
methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate has a molecular weight of 553.68 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(ethylsulfanylmethyl)-15,16,23-trimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate is sourced from PubChem (CID 59118027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).