sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate

C43H66N9NaO20S — CID 59525072

About sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate

sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate (PubChem CID 59525072) has the molecular formula C43H66N9NaO20S and a molecular weight of 1084.10 g/mol. Its IUPAC name is sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate.

Molecular Properties

• Compound Name: sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate
• PubChem CID: 59525072
• Molecular Formula: C43H66N9NaO20S
• Molecular Weight: 1084.10 g/mol
• Exact Mass: 1083.40
• IUPAC Name: sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H](N)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(=O)NCCN(C)C(=O)OC(C)(C)C)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)[O-])c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.[Na+]
• InChI: InChI=1S/C43H67N9O20S.Na/c1-19-17-52-34(35(19)60)39(64)46-16-22(54)13-24(44)36(61)47-31(20(2)53)40(65)51-18-23(55)14-25(51)37(62)48-32(27(57)11-21-7-8-26(56)29(12-21)72-73(68,69)70)38(63)49-33(41(52)66)28(58)15-30(59)45-9-10-50(6)42(67)71-43(3,4)5;/h7-8,12,19-20,22-25,27-28,31-35,53-58,60H,9-11,13-18,44H2,1-6H3,(H,45,59)(H,46,64)(H,47,61)(H,48,62)(H,49,63)(H,68,69,70);/q;+1/p-1/t19-,20+,22+,23+,24-,25-,27+,28+,31-,32-,33-,34-,35-;/m0./s1
• InChIKey: GSMXYGONOWDURR-MSINXCSESA-M
• XLogP: -9.91
• TPSA: 449.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.10
LogP ≤ 5	-9.91
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate?

The IUPAC name of sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate (CID 59525072) is sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate.

What is the SMILES notation for sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate?

The canonical SMILES for sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate is C[C@@H](O)[C@@H]1NC(=O)[C@@H](N)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(=O)NCCN(C)C(=O)OC(C)(C)C)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(=O)(=O)[O-])c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.[Na+].

What is the InChIKey of sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate?

The InChIKey is GSMXYGONOWDURR-MSINXCSESA-M. The full InChI is InChI=1S/C43H67N9O20S.Na/c1-19-17-52-34(35(19)60)39(64)46-16-22(54)13-24(44)36(61)47-31(20(2)53)40(65)51-18-23(55)14-25(51)37(62)48-32(27(57)11-21-7-8-26(56)29(12-21)72-73(68,69)70)38(63)49-33(41(52)66)28(58)15-30(59)45-9-10-50(6)42(67)71-43(3,4)5;/h7-8,12,19-20,22-25,27-28,31-35,53-58,60H,9-11,13-18,44H2,1-6H3,(H,45,59)(H,46,64)(H,47,61)(H,48,62)(H,49,63)(H,68,69,70);/q;+1/p-1/t19-,20+,22+,23+,24-,25-,27+,28+,31-,32-,33-,34-,35-;/m0./s1.

What are the key properties of sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate?

sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate has a molecular weight of 1084.10 g/mol, XLogP of -9.91, 12 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-oxopropyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate is sourced from PubChem (CID 59525072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).