(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

C48H80O40 — CID 140890003

About (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol (PubChem CID 140890003) has the molecular formula C48H80O40 and a molecular weight of 1297.13 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol.

Molecular Properties

• Compound Name: (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
• PubChem CID: 140890003
• Molecular Formula: C48H80O40
• Molecular Weight: 1297.13 g/mol
• Exact Mass: 1296.42
• IUPAC Name: (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
• SMILES: OCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(O)[C@@H](OC(CO)[C@H]4O)O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]1C(O)[C@@H]2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O
• InChI: InChI=1S/C48H80O40/c49-1-9-17(57)40-32(72)48(73-9)87-39-16(8-56)79-46(30(70)23(39)63)85-37-14(6-54)77-44(28(68)21(37)61)83-35-12(4-52)75-42(26(66)19(35)59)81-33-10(2-50)74-41(25(65)18(33)58)82-34-11(3-51)76-43(27(67)20(34)60)84-36-13(5-53)78-45(29(69)22(36)62)86-38-15(7-55)80-47(88-40)31(71)24(38)64/h9-72H,1-8H2/t9?,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-,43-,44-,45-,46-,47-,48+/m1/s1
• InChIKey: GJTUGDHKLWKEDC-VTAPGEENSA-N
• XLogP: -17.41
• TPSA: 633.20 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 40
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.13
LogP ≤ 5	-17.41
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol?

The IUPAC name of (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol (CID 140890003) is (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol.

What is the SMILES notation for (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol?

The canonical SMILES for (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol is OCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(O)[C@@H](OC(CO)[C@H]4O)O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@H]1C(O)[C@@H]2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O.

What is the InChIKey of (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol?

The InChIKey is GJTUGDHKLWKEDC-VTAPGEENSA-N. The full InChI is InChI=1S/C48H80O40/c49-1-9-17(57)40-32(72)48(73-9)87-39-16(8-56)79-46(30(70)23(39)63)85-37-14(6-54)77-44(28(68)21(37)61)83-35-12(4-52)75-42(26(66)19(35)59)81-33-10(2-50)74-41(25(65)18(33)58)82-34-11(3-51)76-43(27(67)20(34)60)84-36-13(5-53)78-45(29(69)22(36)62)86-38-15(7-55)80-47(88-40)31(71)24(38)64/h9-72H,1-8H2/t9?,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-,43-,44-,45-,46-,47-,48+/m1/s1.

What are the key properties of (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol?

(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol has a molecular weight of 1297.13 g/mol, XLogP of -17.41, 8 rotatable bonds, 24 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol is sourced from PubChem (CID 140890003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).