2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid

C64H112O56S16 — CID 51018826

About 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid

2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid (PubChem CID 51018826) has the molecular formula C64H112O56S16 and a molecular weight of 2290.62 g/mol. Its IUPAC name is 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid
• PubChem CID: 51018826
• Molecular Formula: C64H112O56S16
• Molecular Weight: 2290.62 g/mol
• Exact Mass: 2288.14
• IUPAC Name: 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid
• SMILES: O=S(=O)(O)CCSC[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]9CSCCS(=O)(=O)O)O[C@H]8CSCCS(=O)(=O)O)O[C@H]7CSCCS(=O)(=O)O)O[C@H]6CSCCS(=O)(=O)O)O[C@H]5CSCCS(=O)(=O)O)O[C@H]4CSCCS(=O)(=O)O)O[C@H]3CSCCS(=O)(=O)O
• InChI: InChI=1S/C64H112O56S16/c65-33-41(73)57-105-25(17-121-1-9-129(81,82)83)49(33)113-58-42(74)34(66)51(27(106-58)19-123-3-11-131(87,88)89)115-60-44(76)36(68)53(29(108-60)21-125-5-13-133(93,94)95)117-62-46(78)38(70)55(31(110-62)23-127-7-15-135(99,100)101)119-64-48(80)40(72)56(32(112-64)24-128-8-16-136(102,103)104)120-63-47(79)39(71)54(30(111-63)22-126-6-14-134(96,97)98)118-61-45(77)37(69)52(28(109-61)20-124-4-12-132(90,91)92)116-59-43(75)35(67)50(114-57)26(107-59)18-122-2-10-130(84,85)86/h25-80H,1-24H2,(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)/t25-,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-,61-,62-,63-,64-/m0/s1
• InChIKey: FMIPHMNMHBFIIL-SEYILMFDSA-N
• XLogP: -12.38
• TPSA: 906.32 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 56
• Rotatable Bonds: 40
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2290.62
LogP ≤ 5	-12.38
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 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid?

The IUPAC name of 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid (CID 51018826) is 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid.

What is the SMILES notation for 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid?

The canonical SMILES for 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid is O=S(=O)(O)CCSC[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]9CSCCS(=O)(=O)O)O[C@H]8CSCCS(=O)(=O)O)O[C@H]7CSCCS(=O)(=O)O)O[C@H]6CSCCS(=O)(=O)O)O[C@H]5CSCCS(=O)(=O)O)O[C@H]4CSCCS(=O)(=O)O)O[C@H]3CSCCS(=O)(=O)O.

What is the InChIKey of 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid?

The InChIKey is FMIPHMNMHBFIIL-SEYILMFDSA-N. The full InChI is InChI=1S/C64H112O56S16/c65-33-41(73)57-105-25(17-121-1-9-129(81,82)83)49(33)113-58-42(74)34(66)51(27(106-58)19-123-3-11-131(87,88)89)115-60-44(76)36(68)53(29(108-60)21-125-5-13-133(93,94)95)117-62-46(78)38(70)55(31(110-62)23-127-7-15-135(99,100)101)119-64-48(80)40(72)56(32(112-64)24-128-8-16-136(102,103)104)120-63-47(79)39(71)54(30(111-63)22-126-6-14-134(96,97)98)118-61-45(77)37(69)52(28(109-61)20-124-4-12-132(90,91)92)116-59-43(75)35(67)50(114-57)26(107-59)18-122-2-10-130(84,85)86/h25-80H,1-24H2,(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)/t25-,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-,61-,62-,63-,64-/m0/s1.

What are the key properties of 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid?

2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid has a molecular weight of 2290.62 g/mol, XLogP of -12.38, 40 rotatable bonds, 24 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(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,50R,51S,52S,53S,54S,55S,56S)-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(2-sulfoethylsulfanylmethyl)-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]ethanesulfonic acid is sourced from PubChem (CID 51018826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).