(1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol

C60H86O44S2 — CID 15976601

About (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol

(1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol (PubChem CID 15976601) has the molecular formula C60H86O44S2 and a molecular weight of 1575.44 g/mol. Its IUPAC name is (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol.

Molecular Properties

• Compound Name: (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol
• PubChem CID: 15976601
• Molecular Formula: C60H86O44S2
• Molecular Weight: 1575.44 g/mol
• Exact Mass: 1574.39
• IUPAC Name: (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol
• SMILES: O=S1(=O)OC[C@H]2O[C@@H]3O[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]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6COS(=O)(=O)c2ccc(cc2)-c2ccc1cc2)O[C@@H]5CO)O[C@@H]4CO
• InChI: InChI=1S/C60H86O44S2/c61-9-21-45-30(68)38(76)54(90-21)99-47-23(11-63)93-57(41(79)33(47)71)103-51-27-15-87-105(83,84)19-5-1-17(2-6-19)18-3-7-20(8-4-18)106(85,86)88-16-28-52(35(73)43(81)59(95-28)101-49-25(13-65)91-55(39(77)31(49)69)98-46-22(10-62)89-53(97-45)37(75)29(46)67)104-58-42(80)34(72)48(24(12-64)94-58)100-56-40(78)32(70)50(26(14-66)92-56)102-60(96-27)44(82)36(51)74/h1-8,21-82H,9-16H2/t21-,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-,55-,56-,57-,58-,59-,60-/m1/s1
• InChIKey: KJQABGLZNRCLJW-JFJQXPIHSA-N
• XLogP: -14.60
• TPSA: 679.48 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 44
• Rotatable Bonds: 6
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.44
LogP ≤ 5	-14.60
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol?

The IUPAC name of (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol (CID 15976601) is (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol.

What is the SMILES notation for (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol?

The canonical SMILES for (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol is O=S1(=O)OC[C@H]2O[C@@H]3O[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]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6COS(=O)(=O)c2ccc(cc2)-c2ccc1cc2)O[C@@H]5CO)O[C@@H]4CO.

What is the InChIKey of (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol?

The InChIKey is KJQABGLZNRCLJW-JFJQXPIHSA-N. The full InChI is InChI=1S/C60H86O44S2/c61-9-21-45-30(68)38(76)54(90-21)99-47-23(11-63)93-57(41(79)33(47)71)103-51-27-15-87-105(83,84)19-5-1-17(2-6-19)18-3-7-20(8-4-18)106(85,86)88-16-28-52(35(73)43(81)59(95-28)101-49-25(13-65)91-55(39(77)31(49)69)98-46-22(10-62)89-53(97-45)37(75)29(46)67)104-58-42(80)34(72)48(24(12-64)94-58)100-56-40(78)32(70)50(26(14-66)92-56)102-60(96-27)44(82)36(51)74/h1-8,21-82H,9-16H2/t21-,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-,55-,56-,57-,58-,59-,60-/m1/s1.

What are the key properties of (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol?

(1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol has a molecular weight of 1575.44 g/mol, XLogP of -14.60, 6 rotatable bonds, 22 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21R,23R,24S,26R,27R,28R,29S,30R,45R,48S,49R,51R,53S,54R,56R,58R,59S,60S,61S,67R,68R,69R,70R,71R,72R,73R,74R)-8,13,18,23,49,54-hexakis(hydroxymethyl)-33,33,42,42-tetraoxo-5,7,10,12,15,17,20,22,25,32,43,46,47,50,52,55,57,66-octadecaoxa-33λ6,42λ6-dithiadodecacyclo[27.17.11.26,9.211,14.216,19.221,24.234,37.238,41.248,51.253,56.126,30.04,45]tetraheptaconta-34,36,38,40,62,64-hexaene-2,3,27,28,58,59,60,61,67,68,69,70,71,72,73,74-hexadecol is sourced from PubChem (CID 15976601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).