(2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate

C47H70N4O52S6-6 — CID 102150786

About (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate

(2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate (PubChem CID 102150786) has the molecular formula C47H70N4O52S6-6 and a molecular weight of 1715.46 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate
• PubChem CID: 102150786
• Molecular Formula: C47H70N4O52S6-6
• Molecular Weight: 1715.46 g/mol
• Exact Mass: 1714.13
• IUPAC Name: (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate
• SMILES: C/C([O-])=N\[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](OCCCCCN)O[C@H]2C(=O)[O-])O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[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]5/N=C(\C)[O-])[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3/N=C(\C)[O-])[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C47H76N4O52S6/c1-12(52)49-18-22(56)21(55)15(9-87-104(68,69)70)90-42(18)95-31-26(60)34(102-108(80,81)82)46(99-37(31)40(64)65)93-29-17(11-89-106(74,75)76)92-44(20(24(29)58)51-14(3)54)97-32-27(61)35(103-109(83,84)85)47(100-38(32)41(66)67)94-28-16(10-88-105(71,72)73)91-43(19(23(28)57)50-13(2)53)96-30-25(59)33(101-107(77,78)79)45(98-36(30)39(62)63)86-8-6-4-5-7-48/h15-38,42-47,55-61H,4-11,48H2,1-3H3,(H,49,52)(H,50,53)(H,51,54)(H,62,63)(H,64,65)(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)/p-6/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-,42-,43-,44-,45-,46-,47-/m1/s1
• InChIKey: DJTGOSPRCFJJQL-ZGXVIXLJSA-H
• XLogP: -18.35
• TPSA: 886.64 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 50
• Rotatable Bonds: 37
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.46
LogP ≤ 5	-18.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	50

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate?

The IUPAC name of (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate (CID 102150786) is (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate.

What is the SMILES notation for (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate?

The canonical SMILES for (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate is C/C([O-])=N\[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](OCCCCCN)O[C@H]2C(=O)[O-])O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[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]5/N=C(\C)[O-])[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3/N=C(\C)[O-])[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate?

The InChIKey is DJTGOSPRCFJJQL-ZGXVIXLJSA-H. The full InChI is InChI=1S/C47H76N4O52S6/c1-12(52)49-18-22(56)21(55)15(9-87-104(68,69)70)90-42(18)95-31-26(60)34(102-108(80,81)82)46(99-37(31)40(64)65)93-29-17(11-89-106(74,75)76)92-44(20(24(29)58)51-14(3)54)97-32-27(61)35(103-109(83,84)85)47(100-38(32)41(66)67)94-28-16(10-88-105(71,72)73)91-43(19(23(28)57)50-13(2)53)96-30-25(59)33(101-107(77,78)79)45(98-36(30)39(62)63)86-8-6-4-5-7-48/h15-38,42-47,55-61H,4-11,48H2,1-3H3,(H,49,52)(H,50,53)(H,51,54)(H,62,63)(H,64,65)(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)/p-6/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-,42-,43-,44-,45-,46-,47-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate?

(2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate has a molecular weight of 1715.46 g/mol, XLogP of -18.35, 37 rotatable bonds, 14 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate is sourced from PubChem (CID 102150786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).