[(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate

C43H70O36S — CID 135488984

About [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate

[(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate (PubChem CID 135488984) has the molecular formula C43H70O36S and a molecular weight of 1195.06 g/mol. Its IUPAC name is [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate
• PubChem CID: 135488984
• Molecular Formula: C43H70O36S
• Molecular Weight: 1195.06 g/mol
• Exact Mass: 1194.34
• IUPAC Name: [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate
• SMILES: CS(=O)(=O)OC[C@H]1O[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@@H](O)[C@@H](O[C@H]6[C@H]7O[C@@H]7[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](O)[C@H]2O)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/C43H70O36S/c1-80(62,63)64-8-15-33-21(55)27(61)42(71-15)76-31-11(4-46)66-38(23(57)17(31)51)73-28-9(2-44)65-37(22(56)16(28)50)75-30-12(5-47)69-41(26(60)19(30)53)79-34-14(7-49)70-43(36-35(34)72-36)78-32-13(6-48)68-39(25(59)20(32)54)74-29-10(3-45)67-40(77-33)24(58)18(29)52/h9-61H,2-8H2,1H3/t9-,10-,11-,12-,13-,14-,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-/m1/s1
• InChIKey: KMTYTIGTYORMOI-JJQLXGGCSA-N
• XLogP: -14.20
• TPSA: 549.26 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.06
LogP ≤ 5	-14.20
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate?

The IUPAC name of [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate (CID 135488984) is [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate.

What is the SMILES notation for [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate?

The canonical SMILES for [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1O[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@@H](O)[C@@H](O[C@H]6[C@H]7O[C@@H]7[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](O)[C@H]2O)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 [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate?

The InChIKey is KMTYTIGTYORMOI-JJQLXGGCSA-N. The full InChI is InChI=1S/C43H70O36S/c1-80(62,63)64-8-15-33-21(55)27(61)42(71-15)76-31-11(4-46)66-38(23(57)17(31)51)73-28-9(2-44)65-37(22(56)16(28)50)75-30-12(5-47)69-41(26(60)19(30)53)79-34-14(7-49)70-43(36-35(34)72-36)78-32-13(6-48)68-39(25(59)20(32)54)74-29-10(3-45)67-40(77-33)24(58)18(29)52/h9-61H,2-8H2,1H3/t9-,10-,11-,12-,13-,14-,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-/m1/s1.

What are the key properties of [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate?

[(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate has a molecular weight of 1195.06 g/mol, XLogP of -14.20, 9 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate is sourced from PubChem (CID 135488984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).