methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate

C40H49N4O5+ — CID 138404377

IUPACmethyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate
SMILESC/C=C1/C[N@@+]2([O-])CC[C@]34Cc5cc6c(cc5O[C@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N[C@@]12CC[C@@]3(CC)CCC[N@+]1(CC[C@@]62O)C3
InChIInChI=1S/C40H49N4O5/c1-4-25-23-44(47)18-14-37-22-26-19-29-30(41-39-13-12-36(5-2)11-8-16-43(39,24-36)17-15-38(29,39)46)21-32(26)49-40(37)33(44)20-27(25)34(35(45)48-3)42(40)31-10-7-6-9-28(31)37/h4,6-7,9-10,19,21,27,33-34,41,46H,5,8,11-18,20,22-24H2,1-3H3/q+1/b25-4-/t27-,33-,34-,36+,37+,38+,39-,40+,43-,44-/m0/s1
InChIKeyNWYINGBEUFKIIL-MVYIBJBASA-N
MW665.86 g/mol
LogP5.20
Rot. Bonds2

About methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate

methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate (PubChem CID 138404377) has the molecular formula C40H49N4O5+ and a molecular weight of 665.86 g/mol. Its IUPAC name is methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate
PubChem CID138404377
Molecular FormulaC40H49N4O5+
Molecular Weight665.86 g/mol
Exact Mass665.37
IUPAC Namemethyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate
SMILESC/C=C1/C[N@@+]2([O-])CC[C@]34Cc5cc6c(cc5O[C@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N[C@@]12CC[C@@]3(CC)CCC[N@+]1(CC[C@@]62O)C3
InChIInChI=1S/C40H49N4O5/c1-4-25-23-44(47)18-14-37-22-26-19-29-30(41-39-13-12-36(5-2)11-8-16-43(39,24-36)17-15-38(29,39)46)21-32(26)49-40(37)33(44)20-27(25)34(35(45)48-3)42(40)31-10-7-6-9-28(31)37/h4,6-7,9-10,19,21,27,33-34,41,46H,5,8,11-18,20,22-24H2,1-3H3/q+1/b25-4-/t27-,33-,34-,36+,37+,38+,39-,40+,43-,44-/m0/s1
InChIKeyNWYINGBEUFKIIL-MVYIBJBASA-N
XLogP5.20
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate?
The IUPAC name of methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate (CID 138404377) is methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate.
What is the SMILES notation for methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate?
The canonical SMILES for methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate is C/C=C1/C[N@@+]2([O-])CC[C@]34Cc5cc6c(cc5O[C@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N[C@@]12CC[C@@]3(CC)CCC[N@+]1(CC[C@@]62O)C3.
What is the InChIKey of methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate?
The InChIKey is NWYINGBEUFKIIL-MVYIBJBASA-N. The full InChI is InChI=1S/C40H49N4O5/c1-4-25-23-44(47)18-14-37-22-26-19-29-30(41-39-13-12-36(5-2)11-8-16-43(39,24-36)17-15-38(29,39)46)21-32(26)49-40(37)33(44)20-27(25)34(35(45)48-3)42(40)31-10-7-6-9-28(31)37/h4,6-7,9-10,19,21,27,33-34,41,46H,5,8,11-18,20,22-24H2,1-3H3/q+1/b25-4-/t27-,33-,34-,36+,37+,38+,39-,40+,43-,44-/m0/s1.
What are the key properties of methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate?
methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate has a molecular weight of 665.86 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R,9S,13R,16S,22S,23S,24S,26E,27S,28S)-13-ethyl-26-ethylidene-6-hydroxy-24-oxido-21-oxa-17,29-diaza-9,24-diazoniaundecacyclo[22.11.2.19,13.123,27.01,22.03,20.05,18.06,16.09,16.022,29.030,35]nonatriaconta-3,5(18),19,30,32,34-hexaene-28-carboxylate is sourced from PubChem (CID 138404377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).