octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate

C48H77NNa8O49S6 — CID 140602530

IUPACoctasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate
SMILESCCC1(C(=O)[O-])OC(OC2C(COS(=O)(=O)[O-])OC(OC3COC(OC4C(COS(=O)(=O)[O-])OC(OC)C(OS(=O)(=O)[O-])C4OC)[C@H](OCC(=O)[O-])C3OC)C(OS(=O)(=O)[O-])C2OS(=O)(=O)[O-])C(OC)C(OC)C1OC1OC(COS(=O)(=O)[O-])C(OCCOCCOCCOCCN)C(OC)C1OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C48H85NO49S6.8Na/c1-9-48(47(52)53)41(94-44-36(76-6)32(73-3)29(24(90-44)19-85-99(54,55)56)82-17-16-81-15-14-80-13-12-79-11-10-49)35(75-5)37(77-7)46(95-48)93-31-26(21-87-101(60,61)62)91-45(40(98-104(69,70)71)34(31)96-102(63,64)65)89-23-18-84-43(38(28(23)72-2)83-22-27(50)51)92-30-25(20-86-100(57,58)59)88-42(78-8)39(33(30)74-4)97-103(66,67)68;;;;;;;;/h23-26,28-46H,9-22,49H2,1-8H3,(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);;;;;;;;/q;8*+1/p-8/t23?,24?,25?,26?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,48?;;;;;;;;/m1......../s1
InChIKeySTHQINFGWXRHBL-ZSKUHKSSSA-F
MW1828.42 g/mol
LogP-35.42
Rot. Bonds47

About octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate

octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 140602530) has the molecular formula C48H77NNa8O49S6 and a molecular weight of 1828.42 g/mol. Its IUPAC name is octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Nameoctasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate
PubChem CID140602530
Molecular FormulaC48H77NNa8O49S6
Molecular Weight1828.42 g/mol
Exact Mass1827.11
IUPAC Nameoctasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate
SMILESCCC1(C(=O)[O-])OC(OC2C(COS(=O)(=O)[O-])OC(OC3COC(OC4C(COS(=O)(=O)[O-])OC(OC)C(OS(=O)(=O)[O-])C4OC)[C@H](OCC(=O)[O-])C3OC)C(OS(=O)(=O)[O-])C2OS(=O)(=O)[O-])C(OC)C(OC)C1OC1OC(COS(=O)(=O)[O-])C(OCCOCCOCCOCCN)C(OC)C1OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C48H85NO49S6.8Na/c1-9-48(47(52)53)41(94-44-36(76-6)32(73-3)29(24(90-44)19-85-99(54,55)56)82-17-16-81-15-14-80-13-12-79-11-10-49)35(75-5)37(77-7)46(95-48)93-31-26(21-87-101(60,61)62)91-45(40(98-104(69,70)71)34(31)96-102(63,64)65)89-23-18-84-43(38(28(23)72-2)83-22-27(50)51)92-30-25(20-86-100(57,58)59)88-42(78-8)39(33(30)74-4)97-103(66,67)68;;;;;;;;/h23-26,28-46H,9-22,49H2,1-8H3,(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);;;;;;;;/q;8*+1/p-8/t23?,24?,25?,26?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,48?;;;;;;;;/m1......../s1
InChIKeySTHQINFGWXRHBL-ZSKUHKSSSA-F
XLogP-35.42
TPSA698.69 Ų
H-Bond Donors1
H-Bond Acceptors50
Rotatable Bonds47
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001828.42
LogP ≤ 5-35.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate with MolForge

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Related Compounds

(1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dipentoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid
CID 71477277
octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 71476263
[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 91930139
octasodium;(1S,4R,7S,8S)-7-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxylato-5-[(2S,3R,4R,5S,6R)-5-ethoxy-4-hydroxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate
CID 71478159
6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 20770269
heptasodium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11629449
octasodium;[(2R,3R,4S,5R,6R)-3,5-disulfonatooxy-2-(sulfonatooxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-4-yl] sulfate
CID 173251098
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 59138408
(2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 91930356
tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 11586295
pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate
CID 59820806
heptapotassium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11549891

Frequently Asked Questions

What is the IUPAC name of octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate?
The IUPAC name of octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate (CID 140602530) is octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate.
What is the SMILES notation for octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate?
The canonical SMILES for octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate is CCC1(C(=O)[O-])OC(OC2C(COS(=O)(=O)[O-])OC(OC3COC(OC4C(COS(=O)(=O)[O-])OC(OC)C(OS(=O)(=O)[O-])C4OC)[C@H](OCC(=O)[O-])C3OC)C(OS(=O)(=O)[O-])C2OS(=O)(=O)[O-])C(OC)C(OC)C1OC1OC(COS(=O)(=O)[O-])C(OCCOCCOCCOCCN)C(OC)C1OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate?
The InChIKey is STHQINFGWXRHBL-ZSKUHKSSSA-F. The full InChI is InChI=1S/C48H85NO49S6.8Na/c1-9-48(47(52)53)41(94-44-36(76-6)32(73-3)29(24(90-44)19-85-99(54,55)56)82-17-16-81-15-14-80-13-12-79-11-10-49)35(75-5)37(77-7)46(95-48)93-31-26(21-87-101(60,61)62)91-45(40(98-104(69,70)71)34(31)96-102(63,64)65)89-23-18-84-43(38(28(23)72-2)83-22-27(50)51)92-30-25(20-86-100(57,58)59)88-42(78-8)39(33(30)74-4)97-103(66,67)68;;;;;;;;/h23-26,28-46H,9-22,49H2,1-8H3,(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);;;;;;;;/q;8*+1/p-8/t23?,24?,25?,26?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,48?;;;;;;;;/m1......../s1.
What are the key properties of octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate?
octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 1828.42 g/mol, XLogP of -35.42, 47 rotatable bonds, 1 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[(5R)-5-(carboxylatomethoxy)-6-[4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 140602530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).