[(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate

C65H63N6O40S7-7 — CID 134814287

IUPAC[(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate
SMILESO=C(NCC1O[C@@H](OC2C(NC(=O)c3ccccc3)C[C@@H](NC(=O)c3ccccc3)[C@H](OS(=O)(=O)[O-])[C@H]2OC2OC(COS(=O)(=O)[O-])C(OC3OC(CNC(=O)c4ccccc4)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3NC(=O)c3ccccc3)C2OS(=O)(=O)[O-])[C@H](NC(=O)c2ccccc2)[C@@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C65H70N6O40S7/c72-57(35-19-7-1-8-20-35)66-32-43-51(107-114(84,85)86)53(109-116(90,91)92)46(70-61(76)39-27-15-5-16-28-39)63(100-43)103-48-41(68-59(74)37-23-11-3-12-24-37)31-42(69-60(75)38-25-13-4-14-26-38)49(106-113(81,82)83)55(48)105-65-56(111-118(96,97)98)50(45(102-65)34-99-112(78,79)80)104-64-47(71-62(77)40-29-17-6-18-30-40)54(110-117(93,94)95)52(108-115(87,88)89)44(101-64)33-67-58(73)36-21-9-2-10-22-36/h1-30,41-56,63-65H,31-34H2,(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)/p-7/t41?,42-,43?,44?,45?,46-,47-,48?,49+,50?,51?,52-,53-,54-,55+,56?,63+,64?,65?/m1/s1
InChIKeyKTFKFUKRBLLAGK-JQJCFTDMSA-G
MW1792.69 g/mol
LogP-3.68
Rot. Bonds35

About [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate

[(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate (PubChem CID 134814287) has the molecular formula C65H63N6O40S7-7 and a molecular weight of 1792.69 g/mol. Its IUPAC name is [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate.

Molecular Properties

Compound Name[(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate
PubChem CID134814287
Molecular FormulaC65H63N6O40S7-7
Molecular Weight1792.69 g/mol
Exact Mass1791.12
IUPAC Name[(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate
SMILESO=C(NCC1O[C@@H](OC2C(NC(=O)c3ccccc3)C[C@@H](NC(=O)c3ccccc3)[C@H](OS(=O)(=O)[O-])[C@H]2OC2OC(COS(=O)(=O)[O-])C(OC3OC(CNC(=O)c4ccccc4)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3NC(=O)c3ccccc3)C2OS(=O)(=O)[O-])[C@H](NC(=O)c2ccccc2)[C@@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C65H70N6O40S7/c72-57(35-19-7-1-8-20-35)66-32-43-51(107-114(84,85)86)53(109-116(90,91)92)46(70-61(76)39-27-15-5-16-28-39)63(100-43)103-48-41(68-59(74)37-23-11-3-12-24-37)31-42(69-60(75)38-25-13-4-14-26-38)49(106-113(81,82)83)55(48)105-65-56(111-118(96,97)98)50(45(102-65)34-99-112(78,79)80)104-64-47(71-62(77)40-29-17-6-18-30-40)54(110-117(93,94)95)52(108-115(87,88)89)44(101-64)33-67-58(73)36-21-9-2-10-22-36/h1-30,41-56,63-65H,31-34H2,(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)/p-7/t41?,42-,43?,44?,45?,46-,47-,48?,49+,50?,51?,52-,53-,54-,55+,56?,63+,64?,65?/m1/s1
InChIKeyKTFKFUKRBLLAGK-JQJCFTDMSA-G
XLogP-3.68
TPSA694.99 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds35
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.69
LogP ≤ 5-3.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate?
The IUPAC name of [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate (CID 134814287) is [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate.
What is the SMILES notation for [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate?
The canonical SMILES for [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate is O=C(NCC1O[C@@H](OC2C(NC(=O)c3ccccc3)C[C@@H](NC(=O)c3ccccc3)[C@H](OS(=O)(=O)[O-])[C@H]2OC2OC(COS(=O)(=O)[O-])C(OC3OC(CNC(=O)c4ccccc4)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3NC(=O)c3ccccc3)C2OS(=O)(=O)[O-])[C@H](NC(=O)c2ccccc2)[C@@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate?
The InChIKey is KTFKFUKRBLLAGK-JQJCFTDMSA-G. The full InChI is InChI=1S/C65H70N6O40S7/c72-57(35-19-7-1-8-20-35)66-32-43-51(107-114(84,85)86)53(109-116(90,91)92)46(70-61(76)39-27-15-5-16-28-39)63(100-43)103-48-41(68-59(74)37-23-11-3-12-24-37)31-42(69-60(75)38-25-13-4-14-26-38)49(106-113(81,82)83)55(48)105-65-56(111-118(96,97)98)50(45(102-65)34-99-112(78,79)80)104-64-47(71-62(77)40-29-17-6-18-30-40)54(110-117(93,94)95)52(108-115(87,88)89)44(101-64)33-67-58(73)36-21-9-2-10-22-36/h1-30,41-56,63-65H,31-34H2,(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)/p-7/t41?,42-,43?,44?,45?,46-,47-,48?,49+,50?,51?,52-,53-,54-,55+,56?,63+,64?,65?/m1/s1.
What are the key properties of [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate?
[(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate has a molecular weight of 1792.69 g/mol, XLogP of -3.68, 35 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-5-benzamido-2-(benzamidomethyl)-6-[5-[(1S,5R,6S)-3,5-dibenzamido-2-[(2S,3R,4R)-3-benzamido-6-(benzamidomethyl)-4,5-disulfonatooxyoxan-2-yl]oxy-6-sulfonatooxycyclohexyl]oxy-4-sulfonatooxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3-sulfonatooxyoxan-4-yl] sulfate is sourced from PubChem (CID 134814287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).