[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C43H62N2O64S16 — CID 22823915

IUPAC[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=C(CCCCCC(=O)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1
InChIInChI=1S/C43H62N2O64S16/c46-26(44-18-6-10-20(11-7-18)110-42-38(108-124(84,85)86)32(102-118(66,67)68)28(22(96-42)14-90-112(48,49)50)98-40-36(106-122(78,79)80)34(104-120(72,73)74)30(100-116(60,61)62)24(94-40)16-92-114(54,55)56)4-2-1-3-5-27(47)45-19-8-12-21(13-9-19)111-43-39(109-125(87,88)89)33(103-119(69,70)71)29(23(97-43)15-91-113(51,52)53)99-41-37(107-123(81,82)83)35(105-121(75,76)77)31(101-117(63,64)65)25(95-41)17-93-115(57,58)59/h6-13,22-25,28-43H,1-5,14-17H2,(H,44,46)(H,45,47)(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)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)/t22-,23-,24-,25-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,43+/m1/s1
InChIKeyYPPZIQZJSYBSIQ-QRIGAMHCSA-N
MW2143.99 g/mol
LogP-6.77
Rot. Bonds48

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 22823915) has the molecular formula C43H62N2O64S16 and a molecular weight of 2143.99 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID22823915
Molecular FormulaC43H62N2O64S16
Molecular Weight2143.99 g/mol
Exact Mass2141.72
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=C(CCCCCC(=O)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1
InChIInChI=1S/C43H62N2O64S16/c46-26(44-18-6-10-20(11-7-18)110-42-38(108-124(84,85)86)32(102-118(66,67)68)28(22(96-42)14-90-112(48,49)50)98-40-36(106-122(78,79)80)34(104-120(72,73)74)30(100-116(60,61)62)24(94-40)16-92-114(54,55)56)4-2-1-3-5-27(47)45-19-8-12-21(13-9-19)111-43-39(109-125(87,88)89)33(103-119(69,70)71)29(23(97-43)15-91-113(51,52)53)99-41-37(107-123(81,82)83)35(105-121(75,76)77)31(101-117(63,64)65)25(95-41)17-93-115(57,58)59/h6-13,22-25,28-43H,1-5,14-17H2,(H,44,46)(H,45,47)(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)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)/t22-,23-,24-,25-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,43+/m1/s1
InChIKeyYPPZIQZJSYBSIQ-QRIGAMHCSA-N
XLogP-6.77
TPSA1003.98 Ų
H-Bond Donors16
H-Bond Acceptors52
Rotatable Bonds48
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002143.99
LogP ≤ 5-6.77
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 22823915) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=C(CCCCCC(=O)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is YPPZIQZJSYBSIQ-QRIGAMHCSA-N. The full InChI is InChI=1S/C43H62N2O64S16/c46-26(44-18-6-10-20(11-7-18)110-42-38(108-124(84,85)86)32(102-118(66,67)68)28(22(96-42)14-90-112(48,49)50)98-40-36(106-122(78,79)80)34(104-120(72,73)74)30(100-116(60,61)62)24(94-40)16-92-114(54,55)56)4-2-1-3-5-27(47)45-19-8-12-21(13-9-19)111-43-39(109-125(87,88)89)33(103-119(69,70)71)29(23(97-43)15-91-113(51,52)53)99-41-37(107-123(81,82)83)35(105-121(75,76)77)31(101-117(63,64)65)25(95-41)17-93-115(57,58)59/h6-13,22-25,28-43H,1-5,14-17H2,(H,44,46)(H,45,47)(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)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)/t22-,23-,24-,25-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,43+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 2143.99 g/mol, XLogP of -6.77, 48 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[7-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-7-oxoheptanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 22823915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).