octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate

C80H120Na8O48S8 — CID 51010445

About octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate

octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate (PubChem CID 51010445) has the molecular formula C80H120Na8O48S8 and a molecular weight of 2290.25 g/mol. Its IUPAC name is octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate.

Molecular Properties

• Compound Name: octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate
• PubChem CID: 51010445
• Molecular Formula: C80H120Na8O48S8
• Molecular Weight: 2290.25 g/mol
• Exact Mass: 2288.39
• IUPAC Name: octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate
• SMILES: O=C([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]9CSCCCC(=O)[O-])O[C@H]8CSCCCC(=O)[O-])O[C@H]7CSCCCC(=O)[O-])O[C@H]6CSCCCC(=O)[O-])O[C@H]5CSCCCC(=O)[O-])O[C@H]4CSCCCC(=O)[O-])O[C@H]3CSCCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C80H128O48S8.8Na/c81-41(82)9-1-17-129-25-33-65-49(97)57(105)73(113-33)122-66-34(26-130-18-2-10-42(83)84)115-75(59(107)51(66)99)124-68-36(28-132-20-4-12-44(87)88)117-77(61(109)53(68)101)126-70-38(30-134-22-6-14-46(91)92)119-79(63(111)55(70)103)128-72-40(32-136-24-8-16-48(95)96)120-80(64(112)56(72)104)127-71-39(31-135-23-7-15-47(93)94)118-78(62(110)54(71)102)125-69-37(29-133-21-5-13-45(89)90)116-76(60(108)52(69)100)123-67-35(27-131-19-3-11-43(85)86)114-74(121-65)58(106)50(67)98;;;;;;;;/h33-40,49-80,97-112H,1-32H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96);;;;;;;;/q;8*+1/p-8/t33-,34-,35-,36-,37-,38-,39-,40-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-;;;;;;;;/m0......../s1
• InChIKey: OLWCAGVWAUIJST-WDQFMDLUSA-F
• XLogP: -39.21
• TPSA: 792.40 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 56
• Rotatable Bonds: 48
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2290.25
LogP ≤ 5	-39.21
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate?

The IUPAC name of octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate (CID 51010445) is octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate.

What is the SMILES notation for octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate?

The canonical SMILES for octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate is O=C([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]9CSCCCC(=O)[O-])O[C@H]8CSCCCC(=O)[O-])O[C@H]7CSCCCC(=O)[O-])O[C@H]6CSCCCC(=O)[O-])O[C@H]5CSCCCC(=O)[O-])O[C@H]4CSCCCC(=O)[O-])O[C@H]3CSCCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate?

The InChIKey is OLWCAGVWAUIJST-WDQFMDLUSA-F. The full InChI is InChI=1S/C80H128O48S8.8Na/c81-41(82)9-1-17-129-25-33-65-49(97)57(105)73(113-33)122-66-34(26-130-18-2-10-42(83)84)115-75(59(107)51(66)99)124-68-36(28-132-20-4-12-44(87)88)117-77(61(109)53(68)101)126-70-38(30-134-22-6-14-46(91)92)119-79(63(111)55(70)103)128-72-40(32-136-24-8-16-48(95)96)120-80(64(112)56(72)104)127-71-39(31-135-23-7-15-47(93)94)118-78(62(110)54(71)102)125-69-37(29-133-21-5-13-45(89)90)116-76(60(108)52(69)100)123-67-35(27-131-19-3-11-43(85)86)114-74(121-65)58(106)50(67)98;;;;;;;;/h33-40,49-80,97-112H,1-32H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96);;;;;;;;/q;8*+1/p-8/t33-,34-,35-,36-,37-,38-,39-,40-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-;;;;;;;;/m0......../s1.

What are the key properties of octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate?

octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate has a molecular weight of 2290.25 g/mol, XLogP of -39.21, 48 rotatable bonds, 16 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for octasodium;4-[[(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,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]butanoate is sourced from PubChem (CID 51010445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).