(1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol

C42H70O34S — CID 102275924

About (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol

(1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol (PubChem CID 102275924) has the molecular formula C42H70O34S and a molecular weight of 1151.06 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol.

Molecular Properties

• Compound Name: (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol
• PubChem CID: 102275924
• Molecular Formula: C42H70O34S
• Molecular Weight: 1151.06 g/mol
• Exact Mass: 1150.35
• IUPAC Name: (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol
• SMILES: 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](S)[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](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/C42H70O34S/c43-1-8-28-16(51)22(57)37(64-8)72-30-10(3-45)66-39(24(59)18(30)53)74-32-12(5-47)68-41(26(61)20(32)55)76-34-14(7-49)69-42(27(62)35(34)77)75-33-13(6-48)67-40(25(60)19(33)54)73-31-11(4-46)65-38(23(58)17(31)52)71-29-9(2-44)63-36(70-28)21(56)15(29)50/h8-62,77H,1-7H2/t8-,9-,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-/m1/s1
• InChIKey: FJIZQKHIIFYYAH-SMJGZBPASA-N
• XLogP: -14.29
• TPSA: 533.82 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 35
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.06
LogP ≤ 5	-14.29
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol?

The IUPAC name of (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol (CID 102275924) is (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol.

What is the SMILES notation for (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol?

The canonical SMILES for (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol is 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](S)[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](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 (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol?

The InChIKey is FJIZQKHIIFYYAH-SMJGZBPASA-N. The full InChI is InChI=1S/C42H70O34S/c43-1-8-28-16(51)22(57)37(64-8)72-30-10(3-45)66-39(24(59)18(30)53)74-32-12(5-47)68-41(26(61)20(32)55)76-34-14(7-49)69-42(27(62)35(34)77)75-33-13(6-48)67-40(25(60)19(33)54)73-31-11(4-46)65-38(23(58)17(31)52)71-29-9(2-44)63-36(70-28)21(56)15(29)50/h8-62,77H,1-7H2/t8-,9-,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-/m1/s1.

What are the key properties of (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol?

(1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol has a molecular weight of 1151.06 g/mol, XLogP of -14.29, 7 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46R,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-46-sulfanyl-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48,49-tridecol is sourced from PubChem (CID 102275924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).