decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate

C30H41N3Na10O49S8 — CID 70685163

IUPACdecasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate
SMILESO=C([O-])C1O[C@@H](O[C@H]2C(O)C(NS(=O)(=O)[O-])[C@@H](O)O[C@H]2COS(=O)(=O)[O-])C(NS(=O)(=O)[O-])[C@@H](O)[C@@H]1O[C@@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O)C(O)C3NS(=O)(=O)[O-])C(O)C2O)[C@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H51N3O49S8.10Na/c34-10-4(1-69-86(54,55)56)73-27(8(11(10)35)32-84(48,49)50)77-19-14(38)15(39)29(80-22(19)25(42)43)76-17-6(3-71-88(60,61)62)74-30(23(82-90(66,67)68)20(17)81-89(63,64)65)78-18-13(37)9(33-85(51,52)53)28(79-21(18)24(40)41)75-16-5(2-70-87(57,58)59)72-26(44)7(12(16)36)31-83(45,46)47;;;;;;;;;;/h4-23,26-39,44H,1-3H2,(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t4-,5-,6?,7?,8?,9?,10+,11?,12?,13+,14?,15?,16+,17+,18-,19-,20-,21?,22+,23?,26-,27+,28+,29+,30-;;;;;;;;;;/m0........../s1
InChIKeyHAAHXNKPCLVQID-AOILHKNMSA-D
MW1714.07 g/mol
LogP-49.77
Rot. Bonds29

About decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate

decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate (PubChem CID 70685163) has the molecular formula C30H41N3Na10O49S8 and a molecular weight of 1714.07 g/mol. Its IUPAC name is decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate.

Molecular Properties

Compound Namedecasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate
PubChem CID70685163
Molecular FormulaC30H41N3Na10O49S8
Molecular Weight1714.07 g/mol
Exact Mass1712.76
IUPAC Namedecasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate
SMILESO=C([O-])C1O[C@@H](O[C@H]2C(O)C(NS(=O)(=O)[O-])[C@@H](O)O[C@H]2COS(=O)(=O)[O-])C(NS(=O)(=O)[O-])[C@@H](O)[C@@H]1O[C@@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O)C(O)C3NS(=O)(=O)[O-])C(O)C2O)[C@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H51N3O49S8.10Na/c34-10-4(1-69-86(54,55)56)73-27(8(11(10)35)32-84(48,49)50)77-19-14(38)15(39)29(80-22(19)25(42)43)76-17-6(3-71-88(60,61)62)74-30(23(82-90(66,67)68)20(17)81-89(63,64)65)78-18-13(37)9(33-85(51,52)53)28(79-21(18)24(40)41)75-16-5(2-70-87(57,58)59)72-26(44)7(12(16)36)31-83(45,46)47;;;;;;;;;;/h4-23,26-39,44H,1-3H2,(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t4-,5-,6?,7?,8?,9?,10+,11?,12?,13+,14?,15?,16+,17+,18-,19-,20-,21?,22+,23?,26-,27+,28+,29+,30-;;;;;;;;;;/m0........../s1
InChIKeyHAAHXNKPCLVQID-AOILHKNMSA-D
XLogP-49.77
TPSA844.78 Ų
H-Bond Donors10
H-Bond Acceptors49
Rotatable Bonds29
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001714.07
LogP ≤ 5-49.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

Analyze decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate?
The IUPAC name of decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate (CID 70685163) is decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate.
What is the SMILES notation for decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate?
The canonical SMILES for decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate is O=C([O-])C1O[C@@H](O[C@H]2C(O)C(NS(=O)(=O)[O-])[C@@H](O)O[C@H]2COS(=O)(=O)[O-])C(NS(=O)(=O)[O-])[C@@H](O)[C@@H]1O[C@@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O)C(O)C3NS(=O)(=O)[O-])C(O)C2O)[C@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate?
The InChIKey is HAAHXNKPCLVQID-AOILHKNMSA-D. The full InChI is InChI=1S/C30H51N3O49S8.10Na/c34-10-4(1-69-86(54,55)56)73-27(8(11(10)35)32-84(48,49)50)77-19-14(38)15(39)29(80-22(19)25(42)43)76-17-6(3-71-88(60,61)62)74-30(23(82-90(66,67)68)20(17)81-89(63,64)65)78-18-13(37)9(33-85(51,52)53)28(79-21(18)24(40)41)75-16-5(2-70-87(57,58)59)72-26(44)7(12(16)36)31-83(45,46)47;;;;;;;;;;/h4-23,26-39,44H,1-3H2,(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t4-,5-,6?,7?,8?,9?,10+,11?,12?,13+,14?,15?,16+,17+,18-,19-,20-,21?,22+,23?,26-,27+,28+,29+,30-;;;;;;;;;;/m0........../s1.
What are the key properties of decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate?
decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate has a molecular weight of 1714.07 g/mol, XLogP of -49.77, 29 rotatable bonds, 10 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for decasodium;(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2R,5S,6R)-6-carboxylato-5-[(2R,5S,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)oxane-2-carboxylate is sourced from PubChem (CID 70685163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).