(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol

C54H90O45 — CID 91034688

About (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol

(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol (PubChem CID 91034688) has the molecular formula C54H90O45 and a molecular weight of 1459.27 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol.

Molecular Properties

• Compound Name: (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol
• PubChem CID: 91034688
• Molecular Formula: C54H90O45
• Molecular Weight: 1459.27 g/mol
• Exact Mass: 1458.48
• IUPAC Name: (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol
• SMILES: OCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](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]9C(CO)O[C@H](O[C@@H]%10C(CO)O[C@H](O[C@H]1C(O)[C@@H]2O)C(O)[C@H]%10O)[C@@H](O)C9O)[C@@H](O)C8O)[C@@H](O)C7O)[C@@H](O)C6O)[C@@H](O)C5O)[C@@H](O)C4O)[C@@H](O)C3O
• InChI: InChI=1S/C54H90O45/c55-1-10-37-19(64)28(73)46(82-10)92-38-11(2-56)84-48(30(75)21(38)66)94-40-13(4-58)86-50(32(77)23(40)68)96-42-15(6-60)88-52(34(79)25(42)70)98-44-17(8-62)90-54(36(81)27(44)72)99-45-18(9-63)89-53(35(80)26(45)71)97-43-16(7-61)87-51(33(78)24(43)69)95-41-14(5-59)85-49(31(76)22(41)67)93-39-12(3-57)83-47(91-37)29(74)20(39)65/h10-81H,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-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1
• InChIKey: UXRSQEDGDSCMFT-IVYYQGPTSA-N
• XLogP: -19.58
• TPSA: 712.35 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 45
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.27
LogP ≤ 5	-19.58
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol?

The IUPAC name of (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol (CID 91034688) is (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol.

What is the SMILES notation for (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol?

The canonical SMILES for (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol is OCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](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]9C(CO)O[C@H](O[C@@H]%10C(CO)O[C@H](O[C@H]1C(O)[C@@H]2O)C(O)[C@H]%10O)[C@@H](O)C9O)[C@@H](O)C8O)[C@@H](O)C7O)[C@@H](O)C6O)[C@@H](O)C5O)[C@@H](O)C4O)[C@@H](O)C3O.

What is the InChIKey of (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol?

The InChIKey is UXRSQEDGDSCMFT-IVYYQGPTSA-N. The full InChI is InChI=1S/C54H90O45/c55-1-10-37-19(64)28(73)46(82-10)92-38-11(2-56)84-48(30(75)21(38)66)94-40-13(4-58)86-50(32(77)23(40)68)96-42-15(6-60)88-52(34(79)25(42)70)98-44-17(8-62)90-54(36(81)27(44)72)99-45-18(9-63)89-53(35(80)26(45)71)97-43-16(7-61)87-51(33(78)24(43)69)95-41-14(5-59)85-49(31(76)22(41)67)93-39-12(3-57)83-47(91-37)29(74)20(39)65/h10-81H,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-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1.

What are the key properties of (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol?

(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol has a molecular weight of 1459.27 g/mol, XLogP of -19.58, 9 rotatable bonds, 27 hydrogen bond donors, and 45 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,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol is sourced from PubChem (CID 91034688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).