disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide

C68H82N5Na2O19S2- — CID 147943604

About disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide

disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide (PubChem CID 147943604) has the molecular formula C68H82N5Na2O19S2- and a molecular weight of 1383.53 g/mol. Its IUPAC name is disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide.

Molecular Properties

• Compound Name: disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide
• PubChem CID: 147943604
• Molecular Formula: C68H82N5Na2O19S2-
• Molecular Weight: 1383.53 g/mol
• Exact Mass: 1382.48
• IUPAC Name: disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@]([C-]=O)(OCCCSCCNC(=O)c2ccc(C(=O)CCCSCCCC[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)C[C@@H]1O.[Na+].[Na+].[OH-]
• InChI: InChI=1S/C68H82N5O18S2.2Na.H2O/c1-42(75)72-57-53(78)37-67(66(87)88,90-61(57)59(82)55(80)39-70-64(85)50-24-18-46(19-25-50)44-13-5-3-6-14-44)30-9-10-33-92-34-11-17-52(77)48-22-28-49(29-23-48)63(84)69-31-36-93-35-12-32-89-68(41-74)38-54(79)58(73-43(2)76)62(91-68)60(83)56(81)40-71-65(86)51-26-20-47(21-27-51)45-15-7-4-8-16-45;;;/h3-8,13-16,18-29,53-62,78-83H,9-12,17,30-40H2,1-2H3,(H,69,84)(H,70,85)(H,71,86)(H,72,75)(H,73,76)(H,87,88);;;1H2/q-1;2*+1;/p-2/t53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,67+,68+;;;/m0.../s1
• InChIKey: MJRKZKYBXKEJRJ-NRJPXEFRSA-L
• XLogP: -3.50
• TPSA: 398.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.53
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide?

The IUPAC name of disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide (CID 147943604) is disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide.

What is the SMILES notation for disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide?

The canonical SMILES for disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@]([C-]=O)(OCCCSCCNC(=O)c2ccc(C(=O)CCCSCCCC[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)C[C@@H]1O.[Na+].[Na+].[OH-].

What is the InChIKey of disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide?

The InChIKey is MJRKZKYBXKEJRJ-NRJPXEFRSA-L. The full InChI is InChI=1S/C68H82N5O18S2.2Na.H2O/c1-42(75)72-57-53(78)37-67(66(87)88,90-61(57)59(82)55(80)39-70-64(85)50-24-18-46(19-25-50)44-13-5-3-6-14-44)30-9-10-33-92-34-11-17-52(77)48-22-28-49(29-23-48)63(84)69-31-36-93-35-12-32-89-68(41-74)38-54(79)58(73-43(2)76)62(91-68)60(83)56(81)40-71-65(86)51-26-20-47(21-27-51)45-15-7-4-8-16-45;;;/h3-8,13-16,18-29,53-62,78-83H,9-12,17,30-40H2,1-2H3,(H,69,84)(H,70,85)(H,71,86)(H,72,75)(H,73,76)(H,87,88);;;1H2/q-1;2*+1;/p-2/t53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,67+,68+;;;/m0.../s1.

What are the key properties of disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide?

disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide has a molecular weight of 1383.53 g/mol, XLogP of -3.50, 35 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide is sourced from PubChem (CID 147943604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).