(2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C36H62N6O37S8 — CID 89139829

About (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 89139829) has the molecular formula C36H62N6O37S8 and a molecular weight of 1427.43 g/mol. Its IUPAC name is (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 89139829
• Molecular Formula: C36H62N6O37S8
• Molecular Weight: 1427.43 g/mol
• Exact Mass: 1426.09
• IUPAC Name: (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CO[C@H]1OC(CSCCNC(=S)N[C@@H]2OC(CS(=O)(=O)O)[C@@H](O[C@@H]3OC(C(=O)O)[C@@H](OC[C@H]4OC(CS(=O)(=O)O)[C@@H](O[C@@H]5OC(C(=O)O)=C[C@@H](O)C5NS(=O)(=O)O)[C@@H](O)C4NS(=O)(=O)O)[C@@H](O)C3NS(=O)(=O)O)[C@@H](O)C2NS(=O)(=O)O)C(C)[C@H](O)C1O
• InChI: InChI=1S/C36H62N6O37S8/c1-10-14(76-35(71-2)25(48)21(10)44)7-81-4-3-37-36(80)38-30-19(41-86(65,66)67)23(46)27(16(74-30)9-83(56,57)58)78-34-20(42-87(68,69)70)24(47)28(29(79-34)32(51)52)72-6-13-18(40-85(62,63)64)22(45)26(15(73-13)8-82(53,54)55)77-33-17(39-84(59,60)61)11(43)5-12(75-33)31(49)50/h5,10-11,13-30,33-35,39-48H,3-4,6-9H2,1-2H3,(H,49,50)(H,51,52)(H2,37,38,80)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/t10?,11-,13-,14?,15?,16?,17?,18?,19?,20?,21+,22+,23+,24+,25?,26-,27-,28+,29?,30-,33+,34-,35+/m1/s1
• InChIKey: DZTHNLYZUPQSHJ-FJLLXSJGSA-N
• XLogP: -11.04
• TPSA: 677.45 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.43
LogP ≤ 5	-11.04
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 89139829) is (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CO[C@H]1OC(CSCCNC(=S)N[C@@H]2OC(CS(=O)(=O)O)[C@@H](O[C@@H]3OC(C(=O)O)[C@@H](OC[C@H]4OC(CS(=O)(=O)O)[C@@H](O[C@@H]5OC(C(=O)O)=C[C@@H](O)C5NS(=O)(=O)O)[C@@H](O)C4NS(=O)(=O)O)[C@@H](O)C3NS(=O)(=O)O)[C@@H](O)C2NS(=O)(=O)O)C(C)[C@H](O)C1O.

What is the InChIKey of (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is DZTHNLYZUPQSHJ-FJLLXSJGSA-N. The full InChI is InChI=1S/C36H62N6O37S8/c1-10-14(76-35(71-2)25(48)21(10)44)7-81-4-3-37-36(80)38-30-19(41-86(65,66)67)23(46)27(16(74-30)9-83(56,57)58)78-34-20(42-87(68,69)70)24(47)28(29(79-34)32(51)52)72-6-13-18(40-85(62,63)64)22(45)26(15(73-13)8-82(53,54)55)77-33-17(39-84(59,60)61)11(43)5-12(75-33)31(49)50/h5,10-11,13-30,33-35,39-48H,3-4,6-9H2,1-2H3,(H,49,50)(H,51,52)(H2,37,38,80)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/t10?,11-,13-,14?,15?,16?,17?,18?,19?,20?,21+,22+,23+,24+,25?,26-,27-,28+,29?,30-,33+,34-,35+/m1/s1.

What are the key properties of (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1427.43 g/mol, XLogP of -11.04, 28 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-[(3S,4S,6S)-6-[[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-6-[2-[[(4S,6S)-4,5-dihydroxy-6-methoxy-3-methyloxan-2-yl]methylsulfanyl]ethylcarbamothioylamino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 89139829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).