[(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate

C43H66O32S — CID 44629832

About [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate

[(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 44629832) has the molecular formula C43H66O32S and a molecular weight of 1127.04 g/mol. Its IUPAC name is [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 44629832
• Molecular Formula: C43H66O32S
• Molecular Weight: 1127.04 g/mol
• Exact Mass: 1126.33
• IUPAC Name: [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC2O[C@@H]3O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]2C(O)[C@@H]3O)[C@@H](O)C8O)[C@@H](O)C7O)[C@@H](O)C6O)[C@@H](O)C5O)[C@@H](O)C4O)cc1
• InChI: InChI=1S/C43H66O32S/c1-12-2-4-13(5-3-12)76(61,62)63-11-19-37-25(54)31(60)43(69-19)74-36-18(10-48)67-41(29(58)23(36)52)72-34-16(8-46)65-39(27(56)21(34)50)70-32-14(6-44)64-38(26(55)20(32)49)71-33-15(7-45)66-40(28(57)22(33)51)73-35-17(9-47)68-42(75-37)30(59)24(35)53/h2-5,14-60H,6-11H2,1H3/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+/m0/s1
• InChIKey: ARQITQMHQNGIEE-FJFUKXEISA-N
• XLogP: -11.33
• TPSA: 498.04 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.04
LogP ≤ 5	-11.33
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate (CID 44629832) is [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2O[C@@H]3O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]2C(O)[C@@H]3O)[C@@H](O)C8O)[C@@H](O)C7O)[C@@H](O)C6O)[C@@H](O)C5O)[C@@H](O)C4O)cc1.

What is the InChIKey of [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is ARQITQMHQNGIEE-FJFUKXEISA-N. The full InChI is InChI=1S/C43H66O32S/c1-12-2-4-13(5-3-12)76(61,62)63-11-19-37-25(54)31(60)43(69-19)74-36-18(10-48)67-41(29(58)23(36)52)72-34-16(8-46)65-39(27(56)21(34)50)70-32-14(6-44)64-38(26(55)20(32)49)71-33-15(7-45)66-40(28(57)22(33)51)73-35-17(9-47)68-42(75-37)30(59)24(35)53/h2-5,14-60H,6-11H2,1H3/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+/m0/s1.

What are the key properties of [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate?

[(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 1127.04 g/mol, XLogP of -11.33, 9 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,32S,34S,36S,38S,40S,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-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-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 44629832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).