3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid

C72H128O56S16 — CID 51019714

About 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid

3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid (PubChem CID 51019714) has the molecular formula C72H128O56S16 and a molecular weight of 2402.83 g/mol. Its IUPAC name is 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid
• PubChem CID: 51019714
• Molecular Formula: C72H128O56S16
• Molecular Weight: 2402.83 g/mol
• Exact Mass: 2400.27
• IUPAC Name: 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCSC[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@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]1[C@@H](O)[C@@H]2O)O[C@H]9CSCCCS(=O)(=O)O)O[C@H]8CSCCCS(=O)(=O)O)O[C@H]7CSCCCS(=O)(=O)O)O[C@H]6CSCCCS(=O)(=O)O)O[C@H]5CSCCCS(=O)(=O)O)O[C@H]4CSCCCS(=O)(=O)O)O[C@H]3CSCCCS(=O)(=O)O
• InChI: InChI=1S/C72H128O56S16/c73-41-49(81)65-113-33(25-129-9-1-17-137(89,90)91)57(41)121-66-50(82)42(74)59(35(114-66)27-131-11-3-19-139(95,96)97)123-68-52(84)44(76)61(37(116-68)29-133-13-5-21-141(101,102)103)125-70-54(86)46(78)63(39(118-70)31-135-15-7-23-143(107,108)109)127-72-56(88)48(80)64(40(120-72)32-136-16-8-24-144(110,111)112)128-71-55(87)47(79)62(38(119-71)30-134-14-6-22-142(104,105)106)126-69-53(85)45(77)60(36(117-69)28-132-12-4-20-140(98,99)100)124-67-51(83)43(75)58(122-65)34(115-67)26-130-10-2-18-138(92,93)94/h33-88H,1-32H2,(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)/t33-,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-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
• InChIKey: JCJGYJCZXJPOLT-GWLKAUJFSA-N
• XLogP: -9.26
• TPSA: 906.32 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 56
• Rotatable Bonds: 48
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2402.83
LogP ≤ 5	-9.26
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid?

The IUPAC name of 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid (CID 51019714) is 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid?

The canonical SMILES for 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid is O=S(=O)(O)CCCSC[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@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]1[C@@H](O)[C@@H]2O)O[C@H]9CSCCCS(=O)(=O)O)O[C@H]8CSCCCS(=O)(=O)O)O[C@H]7CSCCCS(=O)(=O)O)O[C@H]6CSCCCS(=O)(=O)O)O[C@H]5CSCCCS(=O)(=O)O)O[C@H]4CSCCCS(=O)(=O)O)O[C@H]3CSCCCS(=O)(=O)O.

What is the InChIKey of 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid?

The InChIKey is JCJGYJCZXJPOLT-GWLKAUJFSA-N. The full InChI is InChI=1S/C72H128O56S16/c73-41-49(81)65-113-33(25-129-9-1-17-137(89,90)91)57(41)121-66-50(82)42(74)59(35(114-66)27-131-11-3-19-139(95,96)97)123-68-52(84)44(76)61(37(116-68)29-133-13-5-21-141(101,102)103)125-70-54(86)46(78)63(39(118-70)31-135-15-7-23-143(107,108)109)127-72-56(88)48(80)64(40(120-72)32-136-16-8-24-144(110,111)112)128-71-55(87)47(79)62(38(119-71)30-134-14-6-22-142(104,105)106)126-69-53(85)45(77)60(36(117-69)28-132-12-4-20-140(98,99)100)124-67-51(83)43(75)58(122-65)34(115-67)26-130-10-2-18-138(92,93)94/h33-88H,1-32H2,(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)/t33-,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-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1.

What are the key properties of 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid?

3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid has a molecular weight of 2402.83 g/mol, XLogP of -9.26, 48 rotatable bonds, 24 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(3-sulfopropylsulfanylmethyl)-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]hexapentacontan-5-yl]methylsulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 51019714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).