[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate

C55H76O34S2 — CID 10486631

About [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate (PubChem CID 10486631) has the molecular formula C55H76O34S2 and a molecular weight of 1345.31 g/mol. Its IUPAC name is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate
• PubChem CID: 10486631
• Molecular Formula: C55H76O34S2
• Molecular Weight: 1345.31 g/mol
• Exact Mass: 1344.37
• IUPAC Name: [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate
• SMILES: Cc1cc(C)c(S(=O)(=O)OC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)c5cccc6ccccc56)[C@@H](O[C@H]5[C@H](O)[C@@H](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]2[C@H](O)[C@H]3O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)c(C)c1
• InChI: InChI=1S/C55H76O34S2/c1-19-11-20(2)49(21(3)12-19)91(74,75)76-18-29-47-35(65)40(70)54(82-29)86-46-28(17-60)81-55(48(41(46)71)89-90(72,73)30-10-6-8-22-7-4-5-9-23(22)30)88-45-27(16-59)80-52(39(69)34(45)64)85-43-25(14-57)78-50(37(67)32(43)62)83-42-24(13-56)77-51(36(66)31(42)61)84-44-26(15-58)79-53(87-47)38(68)33(44)63/h4-12,24-29,31-48,50-71H,13-18H2,1-3H3/t24-,25-,26-,27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,50-,51-,52-,53-,54-,55-/m1/s1
• InChIKey: YAZJZYKBDAZSCF-YSUTYNNISA-N
• XLogP: -8.15
• TPSA: 521.18 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.31
LogP ≤ 5	-8.15
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate?

The IUPAC name of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate (CID 10486631) is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate.

What is the SMILES notation for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate?

The canonical SMILES for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate is Cc1cc(C)c(S(=O)(=O)OC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)c5cccc6ccccc56)[C@@H](O[C@H]5[C@H](O)[C@@H](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]2[C@H](O)[C@H]3O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)c(C)c1.

What is the InChIKey of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate?

The InChIKey is YAZJZYKBDAZSCF-YSUTYNNISA-N. The full InChI is InChI=1S/C55H76O34S2/c1-19-11-20(2)49(21(3)12-19)91(74,75)76-18-29-47-35(65)40(70)54(82-29)86-46-28(17-60)81-55(48(41(46)71)89-90(72,73)30-10-6-8-22-7-4-5-9-23(22)30)88-45-27(16-59)80-52(39(69)34(45)64)85-43-25(14-57)78-50(37(67)32(43)62)83-42-24(13-56)77-51(36(66)31(42)61)84-44-26(15-58)79-53(87-47)38(68)33(44)63/h4-12,24-29,31-48,50-71H,13-18H2,1-3H3/t24-,25-,26-,27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,50-,51-,52-,53-,54-,55-/m1/s1.

What are the key properties of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate?

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate has a molecular weight of 1345.31 g/mol, XLogP of -8.15, 12 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] naphthalene-1-sulfonate is sourced from PubChem (CID 10486631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).