[(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate

C55H99NO59S8 — CID 90963914

About [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate

[(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 90963914) has the molecular formula C55H99NO59S8 and a molecular weight of 1974.88 g/mol. Its IUPAC name is [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 90963914
• Molecular Formula: C55H99NO59S8
• Molecular Weight: 1974.88 g/mol
• Exact Mass: 1973.25
• IUPAC Name: [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@H](O[C@H]3C(OC)C(OC)[C@H](O[C@@H]4C(COS(=O)(=O)O)O[C@@H](O)C(OC)[C@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](OC)[C@@H]1O[C@H]1OC(CN)[C@@H](O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@@H](COS(=O)(=O)O)[C@@H](OSOOO)C(OSOOO)C3OSOOO)C(OSOOO)C2OS(=O)(=O)O)[C@H](OC)C1OC
• InChI: InChI=1S/C55H99NO59S8/c1-74-15-22-29(37(79-6)44(84-11)51(92-22)99-30-23(16-75-2)93-52(45(85-12)38(30)80-7)100-31-24(17-76-3)94-53(46(86-13)39(31)81-8)101-32-25(18-87-120(62,63)64)90-49(57)42(82-9)35(32)77-4)98-50-43(83-10)36(78-5)28(21(14-56)91-50)97-55-48(107-123(71,72)73)40(104-117-113-109-59)33(26(95-55)19-88-121(65,66)67)102-54-47(106-119-115-111-61)41(105-118-114-110-60)34(103-116-112-108-58)27(96-54)20-89-122(68,69)70/h21-55,57-61H,14-20,56H2,1-13H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/t21?,22?,23-,24-,25?,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49+,50+,51-,52-,53-,54+,55-/m0/s1
• InChIKey: IEGIYNDFQCYAHB-FIAZNUNZSA-N
• XLogP: -4.46
• TPSA: 732.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 60
• Rotatable Bonds: 56
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.88
LogP ≤ 5	-4.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate (CID 90963914) is [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate is COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@H](O[C@H]3C(OC)C(OC)[C@H](O[C@@H]4C(COS(=O)(=O)O)O[C@@H](O)C(OC)[C@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](OC)[C@@H]1O[C@H]1OC(CN)[C@@H](O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@@H](COS(=O)(=O)O)[C@@H](OSOOO)C(OSOOO)C3OSOOO)C(OSOOO)C2OS(=O)(=O)O)[C@H](OC)C1OC.

What is the InChIKey of [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is IEGIYNDFQCYAHB-FIAZNUNZSA-N. The full InChI is InChI=1S/C55H99NO59S8/c1-74-15-22-29(37(79-6)44(84-11)51(92-22)99-30-23(16-75-2)93-52(45(85-12)38(30)80-7)100-31-24(17-76-3)94-53(46(86-13)39(31)81-8)101-32-25(18-87-120(62,63)64)90-49(57)42(82-9)35(32)77-4)98-50-43(83-10)36(78-5)28(21(14-56)91-50)97-55-48(107-123(71,72)73)40(104-117-113-109-59)33(26(95-55)19-88-121(65,66)67)102-54-47(106-119-115-111-61)41(105-118-114-110-60)34(103-116-112-108-58)27(96-54)20-89-122(68,69)70/h21-55,57-61H,14-20,56H2,1-13H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/t21?,22?,23-,24-,25?,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49+,50+,51-,52-,53-,54+,55-/m0/s1.

What are the key properties of [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate?

[(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1974.88 g/mol, XLogP of -4.46, 56 rotatable bonds, 10 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 90963914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).