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

C42H71NO33S — CID 101453840

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

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol (PubChem CID 101453840) has the molecular formula C42H71NO33S and a molecular weight of 1150.07 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol.

Molecular Properties

• Compound Name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol
• PubChem CID: 101453840
• Molecular Formula: C42H71NO33S
• Molecular Weight: 1150.07 g/mol
• Exact Mass: 1149.36
• IUPAC Name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol
• SMILES: N[C@H]1[C@H](S)[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](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]1[C@@H](CO)O2)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/C42H71NO33S/c43-15-28-8(1-44)69-42(35(15)77)76-34-14(7-50)68-41(27(62)21(34)56)75-33-13(6-49)67-40(26(61)20(33)55)74-32-12(5-48)66-39(25(60)19(32)54)73-31-11(4-47)65-38(24(59)18(31)53)72-30-10(3-46)64-37(23(58)17(30)52)71-29-9(2-45)63-36(70-28)22(57)16(29)51/h8-42,44-62,77H,1-7,43H2/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: FQJBHPTVEUZRFV-OMSKNMJKSA-N
• XLogP: -14.33
• TPSA: 539.61 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	1150.07
LogP ≤ 5	-14.33
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,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol?

The IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol (CID 101453840) is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol.

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

The canonical SMILES for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol is N[C@H]1[C@H](S)[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](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]1[C@@H](CO)O2)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,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol?

The InChIKey is FQJBHPTVEUZRFV-OMSKNMJKSA-N. The full InChI is InChI=1S/C42H71NO33S/c43-15-28-8(1-44)69-42(35(15)77)76-34-14(7-50)68-41(27(62)21(34)56)75-33-13(6-49)67-40(26(61)20(33)55)74-32-12(5-48)66-39(25(60)19(32)54)73-31-11(4-47)65-38(24(59)18(31)53)72-30-10(3-46)64-37(23(58)17(30)52)71-29-9(2-45)63-36(70-28)22(57)16(29)51/h8-42,44-62,77H,1-7,43H2/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,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol?

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol has a molecular weight of 1150.07 g/mol, XLogP of -14.33, 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,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-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-36,37,38,39,40,41,44,45,46,47,48,49-dodecol is sourced from PubChem (CID 101453840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).