sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate

C33H49N8NaO19S — CID 157292759

About sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate

sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate (PubChem CID 157292759) has the molecular formula C33H49N8NaO19S and a molecular weight of 916.85 g/mol. Its IUPAC name is sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate.

Molecular Properties

• Compound Name: sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate
• PubChem CID: 157292759
• Molecular Formula: C33H49N8NaO19S
• Molecular Weight: 916.85 g/mol
• Exact Mass: 916.27
• IUPAC Name: sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate
• SMILES: NC(=O)CC(O)C1NC(=O)C(C(O)Cc2ccc(O)c(O[S-](=O)=O)c2)NC(=O)C2CC(O)CN2C(=O)C(CO)NC(=O)C(N)CC(O)C(O)NC(=O)C2C(O)CCN2C1=O.O.[Na+]
• InChI: InChI=1S/C33H47N8O18S.Na.H2O/c34-14-8-21(48)29(52)39-31(54)26-18(45)3-4-40(26)33(56)25(20(47)9-23(35)49)38-30(53)24(19(46)5-12-1-2-17(44)22(6-12)59-60(57)58)37-28(51)16-7-13(43)10-41(16)32(55)15(11-42)36-27(14)50;;/h1-2,6,13-16,18-21,24-26,29,42-48,52H,3-5,7-11,34H2,(H2,35,49)(H,36,50)(H,37,51)(H,38,53)(H,39,54);;1H2/q-1;+1
• InChIKey: ZDALFPOOQGFGMG-UHFFFAOYSA-N
• XLogP: -12.79
• TPSA: 462.84 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.85
LogP ≤ 5	-12.79
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate?

The IUPAC name of sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate (CID 157292759) is sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate.

What is the SMILES notation for sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate?

The canonical SMILES for sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate is NC(=O)CC(O)C1NC(=O)C(C(O)Cc2ccc(O)c(O[S-](=O)=O)c2)NC(=O)C2CC(O)CN2C(=O)C(CO)NC(=O)C(N)CC(O)C(O)NC(=O)C2C(O)CCN2C1=O.O.[Na+].

What is the InChIKey of sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate?

The InChIKey is ZDALFPOOQGFGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N8O18S.Na.H2O/c34-14-8-21(48)29(52)39-31(54)26-18(45)3-4-40(26)33(56)25(20(47)9-23(35)49)38-30(53)24(19(46)5-12-1-2-17(44)22(6-12)59-60(57)58)37-28(51)16-7-13(43)10-41(16)32(55)15(11-42)36-27(14)50;;/h1-2,6,13-16,18-21,24-26,29,42-48,52H,3-5,7-11,34H2,(H2,35,49)(H,36,50)(H,37,51)(H,38,53)(H,39,54);;1H2/q-1;+1;.

What are the key properties of sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate?

sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate has a molecular weight of 916.85 g/mol, XLogP of -12.79, 9 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[18-amino-11,20,21,25-tetrahydroxy-6-[1-hydroxy-2-(4-hydroxy-3-sulfinatooxyphenyl)ethyl]-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanamide;hydrate is sourced from PubChem (CID 157292759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).