octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate

C60H94Na8O27S8 — CID 90663225

IUPACoctasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate
SMILESO=C([O-])CCSCCCOC[C@H]1O[C@@](COCCCSCCC(=O)[O-])(O[C@H]2O[C@H](COCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@H](OCCCSCCC(=O)[O-])[C@H]2OCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@@H]1OCCCSCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C60H102O27S8.8Na/c61-46(62)9-33-88-25-1-17-77-41-44-54(80-20-4-28-91-36-12-49(67)68)56(82-22-6-30-93-38-14-51(71)72)57(83-23-7-31-94-39-15-52(73)74)59(85-44)87-60(43-79-19-3-27-90-35-11-48(65)66)58(84-24-8-32-95-40-16-53(75)76)55(81-21-5-29-92-37-13-50(69)70)45(86-60)42-78-18-2-26-89-34-10-47(63)64;;;;;;;;/h44-45,54-59H,1-43H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76);;;;;;;;/q;8*+1/p-8/t44-,45-,54-,55-,56+,57-,58+,59-,60+;;;;;;;;/m1......../s1
InChIKeyFYKJYRPVUUDZTH-CSVZXVSQSA-F
MW1687.84 g/mol
LogP-27.06
Rot. Bonds69

About octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate

octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate (PubChem CID 90663225) has the molecular formula C60H94Na8O27S8 and a molecular weight of 1687.84 g/mol. Its IUPAC name is octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate.

Molecular Properties

Compound Nameoctasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate
PubChem CID90663225
Molecular FormulaC60H94Na8O27S8
Molecular Weight1687.84 g/mol
Exact Mass1686.29
IUPAC Nameoctasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate
SMILESO=C([O-])CCSCCCOC[C@H]1O[C@@](COCCCSCCC(=O)[O-])(O[C@H]2O[C@H](COCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@H](OCCCSCCC(=O)[O-])[C@H]2OCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@@H]1OCCCSCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C60H102O27S8.8Na/c61-46(62)9-33-88-25-1-17-77-41-44-54(80-20-4-28-91-36-12-49(67)68)56(82-22-6-30-93-38-14-51(71)72)57(83-23-7-31-94-39-15-52(73)74)59(85-44)87-60(43-79-19-3-27-90-35-11-48(65)66)58(84-24-8-32-95-40-16-53(75)76)55(81-21-5-29-92-37-13-50(69)70)45(86-60)42-78-18-2-26-89-34-10-47(63)64;;;;;;;;/h44-45,54-59H,1-43H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76);;;;;;;;/q;8*+1/p-8/t44-,45-,54-,55-,56+,57-,58+,59-,60+;;;;;;;;/m1......../s1
InChIKeyFYKJYRPVUUDZTH-CSVZXVSQSA-F
XLogP-27.06
TPSA422.57 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds69
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001687.84
LogP ≤ 5-27.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate?
The IUPAC name of octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate (CID 90663225) is octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate.
What is the SMILES notation for octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate?
The canonical SMILES for octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate is O=C([O-])CCSCCCOC[C@H]1O[C@@](COCCCSCCC(=O)[O-])(O[C@H]2O[C@H](COCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@H](OCCCSCCC(=O)[O-])[C@H]2OCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@@H]1OCCCSCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate?
The InChIKey is FYKJYRPVUUDZTH-CSVZXVSQSA-F. The full InChI is InChI=1S/C60H102O27S8.8Na/c61-46(62)9-33-88-25-1-17-77-41-44-54(80-20-4-28-91-36-12-49(67)68)56(82-22-6-30-93-38-14-51(71)72)57(83-23-7-31-94-39-15-52(73)74)59(85-44)87-60(43-79-19-3-27-90-35-11-48(65)66)58(84-24-8-32-95-40-16-53(75)76)55(81-21-5-29-92-37-13-50(69)70)45(86-60)42-78-18-2-26-89-34-10-47(63)64;;;;;;;;/h44-45,54-59H,1-43H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76);;;;;;;;/q;8*+1/p-8/t44-,45-,54-,55-,56+,57-,58+,59-,60+;;;;;;;;/m1......../s1.
What are the key properties of octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate?
octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate has a molecular weight of 1687.84 g/mol, XLogP of -27.06, 69 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate is sourced from PubChem (CID 90663225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).