undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate

C76H68N3Na11O58S8 — CID 53318524

IUPACundecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
SMILESO=C([O-])/C=C(\COC(=O)c1ccccc1)OC1OC(COS(=O)(=O)[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)[O-])C(OC5OC(COS(=O)(=O)[O-])C(O)C(OC(=O)c6ccccc6)C5NS(=O)(=O)[O-])C(OC(=O)c5ccccc5)C4OS(=O)(=O)[O-])C(OC(=O)c4ccccc4)C3NS(=O)(=O)[O-])C(OC(=O)c3ccccc3)C2OS(=O)(=O)[O-])C(OC(=O)c2ccccc2)C1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C76H79N3O58S8.11Na/c80-46(81)31-42(32-117-66(87)36-19-7-1-8-20-36)121-72-48(78-139(96,97)98)54(126-68(89)38-23-11-3-12-24-38)51(44(123-72)34-119-142(105,106)107)130-75-63(137-145(114,115)116)59(129-71(92)41-29-17-6-18-30-41)57(61(135-75)65(85)86)133-74-49(79-140(99,100)101)55(127-69(90)39-25-13-4-14-26-39)52(45(124-74)35-120-143(108,109)110)131-76-62(136-144(111,112)113)58(128-70(91)40-27-15-5-16-28-40)56(60(134-76)64(83)84)132-73-47(77-138(93,94)95)53(125-67(88)37-21-9-2-10-22-37)50(82)43(122-73)33-118-141(102,103)104;;;;;;;;;;;/h1-31,43-45,47-63,72-79,82H,32-35H2,(H,80,81)(H,83,84)(H,85,86)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116);;;;;;;;;;;/q;11*+1/p-11/b42-31+;;;;;;;;;;;
InChIKeyJOAUKIIFQXTLAV-YVZYXZLTSA-C
MW2460.77 g/mol
LogP-42.93
Rot. Bonds45

About undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate

undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate (PubChem CID 53318524) has the molecular formula C76H68N3Na11O58S8 and a molecular weight of 2460.77 g/mol. Its IUPAC name is undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

Compound Nameundecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
PubChem CID53318524
Molecular FormulaC76H68N3Na11O58S8
Molecular Weight2460.77 g/mol
Exact Mass2458.91
IUPAC Nameundecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
SMILESO=C([O-])/C=C(\COC(=O)c1ccccc1)OC1OC(COS(=O)(=O)[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)[O-])C(OC5OC(COS(=O)(=O)[O-])C(O)C(OC(=O)c6ccccc6)C5NS(=O)(=O)[O-])C(OC(=O)c5ccccc5)C4OS(=O)(=O)[O-])C(OC(=O)c4ccccc4)C3NS(=O)(=O)[O-])C(OC(=O)c3ccccc3)C2OS(=O)(=O)[O-])C(OC(=O)c2ccccc2)C1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C76H79N3O58S8.11Na/c80-46(81)31-42(32-117-66(87)36-19-7-1-8-20-36)121-72-48(78-139(96,97)98)54(126-68(89)38-23-11-3-12-24-38)51(44(123-72)34-119-142(105,106)107)130-75-63(137-145(114,115)116)59(129-71(92)41-29-17-6-18-30-41)57(61(135-75)65(85)86)133-74-49(79-140(99,100)101)55(127-69(90)39-25-13-4-14-26-39)52(45(124-74)35-120-143(108,109)110)131-76-62(136-144(111,112)113)58(128-70(91)40-27-15-5-16-28-40)56(60(134-76)64(83)84)132-73-47(77-138(93,94)95)53(125-67(88)37-21-9-2-10-22-37)50(82)43(122-73)33-118-141(102,103)104;;;;;;;;;;;/h1-31,43-45,47-63,72-79,82H,32-35H2,(H,80,81)(H,83,84)(H,85,86)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116);;;;;;;;;;;/q;11*+1/p-11/b42-31+;;;;;;;;;;;
InChIKeyJOAUKIIFQXTLAV-YVZYXZLTSA-C
XLogP-42.93
TPSA930.56 Ų
H-Bond Donors4
H-Bond Acceptors58
Rotatable Bonds45
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002460.77
LogP ≤ 5-42.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?
The IUPAC name of undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate (CID 53318524) is undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate.
What is the SMILES notation for undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?
The canonical SMILES for undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate is O=C([O-])/C=C(\COC(=O)c1ccccc1)OC1OC(COS(=O)(=O)[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)[O-])C(OC5OC(COS(=O)(=O)[O-])C(O)C(OC(=O)c6ccccc6)C5NS(=O)(=O)[O-])C(OC(=O)c5ccccc5)C4OS(=O)(=O)[O-])C(OC(=O)c4ccccc4)C3NS(=O)(=O)[O-])C(OC(=O)c3ccccc3)C2OS(=O)(=O)[O-])C(OC(=O)c2ccccc2)C1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?
The InChIKey is JOAUKIIFQXTLAV-YVZYXZLTSA-C. The full InChI is InChI=1S/C76H79N3O58S8.11Na/c80-46(81)31-42(32-117-66(87)36-19-7-1-8-20-36)121-72-48(78-139(96,97)98)54(126-68(89)38-23-11-3-12-24-38)51(44(123-72)34-119-142(105,106)107)130-75-63(137-145(114,115)116)59(129-71(92)41-29-17-6-18-30-41)57(61(135-75)65(85)86)133-74-49(79-140(99,100)101)55(127-69(90)39-25-13-4-14-26-39)52(45(124-74)35-120-143(108,109)110)131-76-62(136-144(111,112)113)58(128-70(91)40-27-15-5-16-28-40)56(60(134-76)64(83)84)132-73-47(77-138(93,94)95)53(125-67(88)37-21-9-2-10-22-37)50(82)43(122-73)33-118-141(102,103)104;;;;;;;;;;;/h1-31,43-45,47-63,72-79,82H,32-35H2,(H,80,81)(H,83,84)(H,85,86)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116);;;;;;;;;;;/q;11*+1/p-11/b42-31+;;;;;;;;;;;.
What are the key properties of undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?
undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate has a molecular weight of 2460.77 g/mol, XLogP of -42.93, 45 rotatable bonds, 4 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for undecasodium;4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[4-benzoyloxy-6-[(E)-3-benzoyloxy-1-carboxylatoprop-1-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4-benzoyloxy-5-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 53318524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).