[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate

C51H78O35S — CID 102276026

About [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 102276026) has the molecular formula C51H78O35S and a molecular weight of 1283.22 g/mol. Its IUPAC name is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

• Compound Name: [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate
• PubChem CID: 102276026
• Molecular Formula: C51H78O35S
• Molecular Weight: 1283.22 g/mol
• Exact Mass: 1282.40
• IUPAC Name: [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate
• SMILES: Cc1cc(C)c(S(=O)(=O)O[C@H]2[C@H]3O[C@H]4C=C[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]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO)O3)O[C@@H]9CO)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/C51H78O35S/c1-15-6-16(2)45(17(3)7-15)87(70,71)86-44-37(69)43-25(14-58)79-51(44)73-18-4-5-26(72-19(18)8-52)80-38-20(9-53)74-46(32(64)27(38)59)81-39-21(10-54)75-47(33(65)28(39)60)82-40-22(11-55)76-48(34(66)29(40)61)83-41-23(12-56)77-49(35(67)30(41)62)84-42-24(13-57)78-50(85-43)36(68)31(42)63/h4-7,18-44,46-69H,8-14H2,1-3H3/t18-,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+,44+,46+,47+,48+,49+,50+,51-/m0/s1
• InChIKey: IWWZYXJYBOCADM-UPZIKPBESA-N
• XLogP: -11.06
• TPSA: 536.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.22
LogP ≤ 5	-11.06
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate?

The IUPAC name of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate (CID 102276026) is [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate.

What is the SMILES notation for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate?

The canonical SMILES for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)O[C@H]2[C@H]3O[C@H]4C=C[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]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO)O3)O[C@@H]9CO)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,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate?

The InChIKey is IWWZYXJYBOCADM-UPZIKPBESA-N. The full InChI is InChI=1S/C51H78O35S/c1-15-6-16(2)45(17(3)7-15)87(70,71)86-44-37(69)43-25(14-58)79-51(44)73-18-4-5-26(72-19(18)8-52)80-38-20(9-53)74-46(32(64)27(38)59)81-39-21(10-54)75-47(33(65)28(39)60)82-40-22(11-55)76-48(34(66)29(40)61)83-41-23(12-56)77-49(35(67)30(41)62)84-42-24(13-57)78-50(85-43)36(68)31(42)63/h4-7,18-44,46-69H,8-14H2,1-3H3/t18-,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+,44+,46+,47+,48+,49+,50+,51-/m0/s1.

What are the key properties of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate?

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 1283.22 g/mol, XLogP of -11.06, 10 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,46R,47R,48R,49R)-36,37,38,39,40,41,42,46,47,48,49-undecahydroxy-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]nonatetracont-44-en-43-yl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 102276026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).