[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate

C52H75N3O36S — CID 177465745

About [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate

[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate (PubChem CID 177465745) has the molecular formula C52H75N3O36S and a molecular weight of 1350.22 g/mol. Its IUPAC name is [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate
• PubChem CID: 177465745
• Molecular Formula: C52H75N3O36S
• Molecular Weight: 1350.22 g/mol
• Exact Mass: 1349.39
• IUPAC Name: [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate
• SMILES: [N-]=[N+]=N[C@H]1[C@H](OS(=O)(=O)c2cccc3ccccc23)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)C(O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C52H75N3O36S/c53-55-54-25-38-17(8-56)83-52(45(25)91-92(75,76)24-7-3-5-15-4-1-2-6-16(15)24)90-44-23(14-62)82-51(37(74)31(44)68)89-43-22(13-61)81-50(36(73)30(43)67)88-42-21(12-60)80-49(35(72)29(42)66)87-41-20(11-59)79-48(34(71)28(41)65)86-40-19(10-58)78-47(33(70)27(40)64)85-39-18(9-57)77-46(84-38)32(69)26(39)63/h1-7,17-23,25-52,56-74H,8-14H2/t17-,18-,19-,20-,21-,22-,23-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35?,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50-,51-,52-/m1/s1
• InChIKey: WVNROGMLKRLLCF-RIPIPBPFSA-N
• XLogP: -11.35
• TPSA: 605.72 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 37
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.22
LogP ≤ 5	-11.35
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate?

The IUPAC name of [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate (CID 177465745) is [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate.

What is the SMILES notation for [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate?

The canonical SMILES for [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate is [N-]=[N+]=N[C@H]1[C@H](OS(=O)(=O)c2cccc3ccccc23)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)C(O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.

What is the InChIKey of [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate?

The InChIKey is WVNROGMLKRLLCF-RIPIPBPFSA-N. The full InChI is InChI=1S/C52H75N3O36S/c53-55-54-25-38-17(8-56)83-52(45(25)91-92(75,76)24-7-3-5-15-4-1-2-6-16(15)24)90-44-23(14-62)82-51(37(74)31(44)68)89-43-22(13-61)81-50(36(73)30(43)67)88-42-21(12-60)80-49(35(72)29(42)66)87-41-20(11-59)79-48(34(71)28(41)65)86-40-19(10-58)78-47(33(70)27(40)64)85-39-18(9-57)77-46(84-38)32(69)26(39)63/h1-7,17-23,25-52,56-74H,8-14H2/t17-,18-,19-,20-,21-,22-,23-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35?,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50-,51-,52-/m1/s1.

What are the key properties of [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate?

[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate has a molecular weight of 1350.22 g/mol, XLogP of -11.35, 11 rotatable bonds, 19 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,44R,45R,46R,47R,48R,49R)-36-azido-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl] naphthalene-1-sulfonate is sourced from PubChem (CID 177465745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).