(1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol

C49H82O38 — CID 121325184

About (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol

(1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol (PubChem CID 121325184) has the molecular formula C49H82O38 and a molecular weight of 1279.16 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol.

Molecular Properties

• Compound Name: (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol
• PubChem CID: 121325184
• Molecular Formula: C49H82O38
• Molecular Weight: 1279.16 g/mol
• Exact Mass: 1278.45
• IUPAC Name: (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol
• SMILES: CC1[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@H](CC5O)O[C@H]5OC(CO)[C@@H](O[C@H]6OC(CO)[C@@H](O[C@H]7OC(CO)[C@@H](O[C@H]8OC(CO)[C@@H](O2)[C@H](O)C8O)[C@H](O)C7O)[C@H](O)C6O)[C@H](O)C5O)[C@H](O)C4O)[C@H](O)C3O)[C@@H]1O
• InChI: InChI=1S/C49H82O38/c1-11-22(59)35-15(4-51)74-42(11)81-36-16(5-52)76-46(30(67)24(36)61)85-40-20(9-56)80-49(34(71)28(40)65)87-41-21(10-57)79-48(33(70)27(41)64)84-38-18(7-54)75-44(29(66)23(38)60)72-13-2-12(58)43(73-14(13)3-50)82-37-17(6-53)77-47(31(68)25(37)62)86-39-19(8-55)78-45(83-35)32(69)26(39)63/h11-71H,2-10H2,1H3/t11?,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+,44-,45+,46+,47+,48+,49+/m0/s1
• InChIKey: OUVAMOFWTKYNIL-RUGVZZTASA-N
• XLogP: -15.10
• TPSA: 592.74 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 38
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.16
LogP ≤ 5	-15.10
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol?

The IUPAC name of (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol (CID 121325184) is (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol.

What is the SMILES notation for (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol?

The canonical SMILES for (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol is CC1[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@H](CC5O)O[C@H]5OC(CO)[C@@H](O[C@H]6OC(CO)[C@@H](O[C@H]7OC(CO)[C@@H](O[C@H]8OC(CO)[C@@H](O2)[C@H](O)C8O)[C@H](O)C7O)[C@H](O)C6O)[C@H](O)C5O)[C@H](O)C4O)[C@H](O)C3O)[C@@H]1O.

What is the InChIKey of (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol?

The InChIKey is OUVAMOFWTKYNIL-RUGVZZTASA-N. The full InChI is InChI=1S/C49H82O38/c1-11-22(59)35-15(4-51)74-42(11)81-36-16(5-52)76-46(30(67)24(36)61)85-40-20(9-56)80-49(34(71)28(40)65)87-41-21(10-57)79-48(33(70)27(41)64)84-38-18(7-54)75-44(29(66)23(38)60)72-13-2-12(58)43(73-14(13)3-50)82-37-17(6-53)77-47(31(68)25(37)62)86-39-19(8-55)78-45(83-35)32(69)26(39)63/h11-71H,2-10H2,1H3/t11?,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+,44-,45+,46+,47+,48+,49+/m0/s1.

What are the key properties of (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol?

(1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol has a molecular weight of 1279.16 g/mol, XLogP of -15.10, 8 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol is sourced from PubChem (CID 121325184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).