octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate

C55H78N6Na8O52S6 — CID 101046650

IUPACoctasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@H](OOC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CNc2cccc(/N=C(\[O-])CCCCC/C([O-])=N/c3cccc(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COO[C@H]4O[C@H](C(=O)[O-])[C@H](O[C@@H]5O[C@@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)O)c3)c2)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C55H86N6O52S6.8Na/c62-24(34(68)36(70)26(64)16-100-110-54-46(112-118(94,95)96)42(76)44(48(108-54)50(78)79)106-52-32(60-114(82,83)84)40(74)38(72)28(104-52)18-102-116(88,89)90)14-56-20-6-4-8-22(12-20)58-30(66)10-2-1-3-11-31(67)59-23-9-5-7-21(13-23)57-15-25(63)35(69)37(71)27(65)17-101-111-55-47(113-119(97,98)99)43(77)45(49(109-55)51(80)81)107-53-33(61-115(85,86)87)41(75)39(73)29(105-53)19-103-117(91,92)93;;;;;;;;/h4-9,12-13,24-29,32-49,52-57,60-65,68-77H,1-3,10-11,14-19H2,(H,58,66)(H,59,67)(H,78,79)(H,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99);;;;;;;;/q;8*+1/p-8/t24-,25+,26+,27-,28-,29-,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47-,48-,49-,52-,53-,54+,55+;;;;;;;;/m0......../s1
InChIKeyAGIXGVGIVABAGB-MQFGCJSBSA-F
MW2031.54 g/mol
LogP-41.74
Rot. Bonds48

About octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate

octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate (PubChem CID 101046650) has the molecular formula C55H78N6Na8O52S6 and a molecular weight of 2031.54 g/mol. Its IUPAC name is octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate.

Molecular Properties

Compound Nameoctasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate
PubChem CID101046650
Molecular FormulaC55H78N6Na8O52S6
Molecular Weight2031.54 g/mol
Exact Mass2030.11
IUPAC Nameoctasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@H](OOC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CNc2cccc(/N=C(\[O-])CCCCC/C([O-])=N/c3cccc(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COO[C@H]4O[C@H](C(=O)[O-])[C@H](O[C@@H]5O[C@@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)O)c3)c2)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C55H86N6O52S6.8Na/c62-24(34(68)36(70)26(64)16-100-110-54-46(112-118(94,95)96)42(76)44(48(108-54)50(78)79)106-52-32(60-114(82,83)84)40(74)38(72)28(104-52)18-102-116(88,89)90)14-56-20-6-4-8-22(12-20)58-30(66)10-2-1-3-11-31(67)59-23-9-5-7-21(13-23)57-15-25(63)35(69)37(71)27(65)17-101-111-55-47(113-119(97,98)99)43(77)45(49(109-55)51(80)81)107-53-33(61-115(85,86)87)41(75)39(73)29(105-53)19-103-117(91,92)93;;;;;;;;/h4-9,12-13,24-29,32-49,52-57,60-65,68-77H,1-3,10-11,14-19H2,(H,58,66)(H,59,67)(H,78,79)(H,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99);;;;;;;;/q;8*+1/p-8/t24-,25+,26+,27-,28-,29-,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47-,48-,49-,52-,53-,54+,55+;;;;;;;;/m0......../s1
InChIKeyAGIXGVGIVABAGB-MQFGCJSBSA-F
XLogP-41.74
TPSA949.20 Ų
H-Bond Donors20
H-Bond Acceptors54
Rotatable Bonds48
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002031.54
LogP ≤ 5-41.74
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate?
The IUPAC name of octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate (CID 101046650) is octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate.
What is the SMILES notation for octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate?
The canonical SMILES for octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate is O=C([O-])[C@H]1O[C@H](OOC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CNc2cccc(/N=C(\[O-])CCCCC/C([O-])=N/c3cccc(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COO[C@H]4O[C@H](C(=O)[O-])[C@H](O[C@@H]5O[C@@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)O)c3)c2)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate?
The InChIKey is AGIXGVGIVABAGB-MQFGCJSBSA-F. The full InChI is InChI=1S/C55H86N6O52S6.8Na/c62-24(34(68)36(70)26(64)16-100-110-54-46(112-118(94,95)96)42(76)44(48(108-54)50(78)79)106-52-32(60-114(82,83)84)40(74)38(72)28(104-52)18-102-116(88,89)90)14-56-20-6-4-8-22(12-20)58-30(66)10-2-1-3-11-31(67)59-23-9-5-7-21(13-23)57-15-25(63)35(69)37(71)27(65)17-101-111-55-47(113-119(97,98)99)43(77)45(49(109-55)51(80)81)107-53-33(61-115(85,86)87)41(75)39(73)29(105-53)19-103-117(91,92)93;;;;;;;;/h4-9,12-13,24-29,32-49,52-57,60-65,68-77H,1-3,10-11,14-19H2,(H,58,66)(H,59,67)(H,78,79)(H,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99);;;;;;;;/q;8*+1/p-8/t24-,25+,26+,27-,28-,29-,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47-,48-,49-,52-,53-,54+,55+;;;;;;;;/m0......../s1.
What are the key properties of octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate?
octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate has a molecular weight of 2031.54 g/mol, XLogP of -41.74, 48 rotatable bonds, 20 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5R)-6-[3-[[7-[3-[[(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6S)-6-carboxylato-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]peroxy-2,3,4,5-tetrahydroxyhexyl]amino]phenyl]imino-1,7-dioxidoheptylidene]amino]anilino]-2,3,4,5-tetrahydroxyhexyl]peroxy-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate is sourced from PubChem (CID 101046650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).