(1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol

C40H66O31 — CID 138632309

About (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol

(1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol (PubChem CID 138632309) has the molecular formula C40H66O31 and a molecular weight of 1042.94 g/mol. Its IUPAC name is (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol.

Molecular Properties

• Compound Name: (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol
• PubChem CID: 138632309
• Molecular Formula: C40H66O31
• Molecular Weight: 1042.94 g/mol
• Exact Mass: 1042.36
• IUPAC Name: (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol
• 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](O)[C@@H](O)C(OC7COC(OC8COC(OC1C[C@H]2O)[C@H](O)C8O)[C@H](O)C7)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C40H66O31/c41-3-14-13-2-12(47)35(62-14)68-30-15(4-42)64-38(27(55)22(30)50)70-32-17(6-44)66-40(29(57)24(32)52)71-33-18(7-45)65-39(28(56)23(33)51)69-31-16(5-43)63-37(26(54)21(31)49)60-10-1-11(46)34(58-8-10)67-19-9-59-36(61-13)25(53)20(19)48/h10-57H,1-9H2/t10?,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-/m1/s1
• InChIKey: MHASHWWKHRRJQN-BPHSVXRWSA-N
• XLogP: -11.89
• TPSA: 473.13 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.94
LogP ≤ 5	-11.89
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol?

The IUPAC name of (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol (CID 138632309) is (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol.

What is the SMILES notation for (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol?

The canonical SMILES for (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol 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](O)[C@@H](O)C(OC7COC(OC8COC(OC1C[C@H]2O)[C@H](O)C8O)[C@H](O)C7)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.

What is the InChIKey of (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol?

The InChIKey is MHASHWWKHRRJQN-BPHSVXRWSA-N. The full InChI is InChI=1S/C40H66O31/c41-3-14-13-2-12(47)35(62-14)68-30-15(4-42)64-38(27(55)22(30)50)70-32-17(6-44)66-40(29(57)24(32)52)71-33-18(7-45)65-39(28(56)23(33)51)69-31-16(5-43)63-37(26(54)21(31)49)60-10-1-11(46)34(58-8-10)67-19-9-59-36(61-13)25(53)20(19)48/h10-57H,1-9H2/t10?,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-/m1/s1.

What are the key properties of (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol?

(1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol has a molecular weight of 1042.94 g/mol, XLogP of -11.89, 5 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol is sourced from PubChem (CID 138632309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).