disodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide

C69H84N5Na2O20S2- — CID 162237462

About disodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide

disodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide (PubChem CID 162237462) has the molecular formula C69H84N5Na2O20S2- and a molecular weight of 1413.56 g/mol. Its IUPAC name is disodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-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-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide
• PubChem CID: 162237462
• Molecular Formula: C69H84N5Na2O20S2-
• Molecular Weight: 1413.56 g/mol
• Exact Mass: 1412.50
• IUPAC Name: disodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-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)(OCCCSCCC(=O)CCc2ccc(CNC(=O)CCSCCCO[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/C69H84N5O19S2.2Na.H2O/c1-43(76)73-59-54(79)37-68(42-75,92-63(59)61(84)56(81)40-71-65(86)51-24-20-49(21-25-51)47-11-5-3-6-12-47)90-31-9-33-94-35-29-53(78)28-19-45-15-17-46(18-16-45)39-70-58(83)30-36-95-34-10-32-91-69(67(88)89)38-55(80)60(74-44(2)77)64(93-69)62(85)57(82)41-72-66(87)52-26-22-50(23-27-52)48-13-7-4-8-14-48;;;/h3-8,11-18,20-27,54-57,59-64,79-82,84-85H,9-10,19,28-41H2,1-2H3,(H,70,83)(H,71,86)(H,72,87)(H,73,76)(H,74,77)(H,88,89);;;1H2/q-1;2*+1;/p-2/t54-,55-,56+,57+,59+,60+,61+,62+,63+,64+,68+,69+;;;/m0.../s1
• InChIKey: WDDDOHSPOMNQPL-MEORPWAOSA-L
• XLogP: -4.11
• TPSA: 408.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.56
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-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-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide (CID 162237462) is disodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-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-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-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-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-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)(OCCCSCCC(=O)CCc2ccc(CNC(=O)CCSCCCO[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-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide?

The InChIKey is WDDDOHSPOMNQPL-MEORPWAOSA-L. The full InChI is InChI=1S/C69H84N5O19S2.2Na.H2O/c1-43(76)73-59-54(79)37-68(42-75,92-63(59)61(84)56(81)40-71-65(86)51-24-20-49(21-25-51)47-11-5-3-6-12-47)90-31-9-33-94-35-29-53(78)28-19-45-15-17-46(18-16-45)39-70-58(83)30-36-95-34-10-32-91-69(67(88)89)38-55(80)60(74-44(2)77)64(93-69)62(85)57(82)41-72-66(87)52-26-22-50(23-27-52)48-13-7-4-8-14-48;;;/h3-8,11-18,20-27,54-57,59-64,79-82,84-85H,9-10,19,28-41H2,1-2H3,(H,70,83)(H,71,86)(H,72,87)(H,73,76)(H,74,77)(H,88,89);;;1H2/q-1;2*+1;/p-2/t54-,55-,56+,57+,59+,60+,61+,62+,63+,64+,68+,69+;;;/m0.../s1.

What are the key properties of disodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide?

disodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide has a molecular weight of 1413.56 g/mol, XLogP of -4.11, 37 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide is sourced from PubChem (CID 162237462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).