nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 59229620) has the molecular formula C38H55Na9O49S7 and a molecular weight of 1727.19 g/mol. Its IUPAC name is nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Name	nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
PubChem CID	59229620
Molecular Formula	C38H55Na9O49S7
Molecular Weight	1727.19 g/mol
Exact Mass	1725.89
IUPAC Name	nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILES	COC1OC(COSOO[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)[O-])C(OC5OC(COS(=O)(=O)[O-])C(OC)C(OC)C5OC)C(OC)C4OC)C(OSOO[O-])C3OSOO[O-])C(OC)C2OC)C(OSOO[O-])C1OSOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI	InChI=1S/C38H64O49S7.9Na/c1-54-15-13(10-63-93(48,49)50)66-35(27(58-5)18(15)55-2)70-21-19(56-3)28(59-6)37(72-25(21)32(39)40)69-17-14(11-64-94(51,52)53)67-38(31(77-92-87-82-47)24(17)75-90-85-80-45)71-22-20(57-4)29(60-7)36(73-26(22)33(41)42)68-16-12(9-62-88-83-78-43)65-34(61-8)30(76-91-86-81-46)23(16)74-89-84-79-44;;;;;;;;;/h12-31,34-38,43-47H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,48,49,50)(H,51,52,53);;;;;;;;;/q;9*+1/p-9
InChIKey	USQURRNRPSOVCD-UHFFFAOYSA-E
XLogP	-38.12
TPSA	623.78 Å²
H-Bond Donors
H-Bond Acceptors	54
Rotatable Bonds	45
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1727.19
LogP ≤ 5	-38.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (CID 59229620) is nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is COC1OC(COSOO[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)[O-])C(OC5OC(COS(=O)(=O)[O-])C(OC)C(OC)C5OC)C(OC)C4OC)C(OSOO[O-])C3OSOO[O-])C(OC)C2OC)C(OSOO[O-])C1OSOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is USQURRNRPSOVCD-UHFFFAOYSA-E. The full InChI is InChI=1S/C38H64O49S7.9Na/c1-54-15-13(10-63-93(48,49)50)66-35(27(58-5)18(15)55-2)70-21-19(56-3)28(59-6)37(72-25(21)32(39)40)69-17-14(11-64-94(51,52)53)67-38(31(77-92-87-82-47)24(17)75-90-85-80-45)71-22-20(57-4)29(60-7)36(73-26(22)33(41)42)68-16-12(9-62-88-83-78-43)65-34(61-8)30(76-91-86-81-46)23(16)74-89-84-79-44;;;;;;;;;/h12-31,34-38,43-47H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,48,49,50)(H,51,52,53);;;;;;;;;/q;9*+1/p-9.

What are the key properties of nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

Where does this data come from?

All data for nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 59229620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).