[5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate

C53H68N8O20S — CID 171147804

About [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate

[5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate (PubChem CID 171147804) has the molecular formula C53H68N8O20S and a molecular weight of 1169.23 g/mol. Its IUPAC name is [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate
• PubChem CID: 171147804
• Molecular Formula: C53H68N8O20S
• Molecular Weight: 1169.23 g/mol
• Exact Mass: 1168.43
• IUPAC Name: [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate
• SMILES: CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5CCNC(=O)C(C(O)C(O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)no2)cc1
• InChI: InChI=1S/C53H68N8O20S/c1-4-5-6-19-79-33-14-11-29(12-15-33)39-23-34(59-80-39)28-7-9-30(10-8-28)47(69)55-35-22-38(65)50(72)58-52(74)43-44(66)26(2)24-60(43)18-17-54-51(73)42(46(68)45(67)31-13-16-37(64)40(20-31)81-82(76,77)78)57-49(71)36-21-32(63)25-61(36)53(75)41(27(3)62)56-48(35)70/h7-16,20,23,26-27,32,35-36,38,41-46,50,62-68,72H,4-6,17-19,21-22,24-25H2,1-3H3,(H,54,73)(H,55,69)(H,56,70)(H,57,71)(H,58,74)(H,76,77,78)
• InChIKey: LSBGQOCUTFSYSI-UHFFFAOYSA-N
• XLogP: -2.03
• TPSA: 429.75 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.23
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate?

The IUPAC name of [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate (CID 171147804) is [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate.

What is the SMILES notation for [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate?

The canonical SMILES for [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5CCNC(=O)C(C(O)C(O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)no2)cc1.

What is the InChIKey of [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate?

The InChIKey is LSBGQOCUTFSYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N8O20S/c1-4-5-6-19-79-33-14-11-29(12-15-33)39-23-34(59-80-39)28-7-9-30(10-8-28)47(69)55-35-22-38(65)50(72)58-52(74)43-44(66)26(2)24-60(43)18-17-54-51(73)42(46(68)45(67)31-13-16-37(64)40(20-31)81-82(76,77)78)57-49(71)36-21-32(63)25-61(36)53(75)41(27(3)62)56-48(35)70/h7-16,20,23,26-27,32,35-36,38,41-46,50,62-68,72H,4-6,17-19,21-22,24-25H2,1-3H3,(H,54,73)(H,55,69)(H,56,70)(H,57,71)(H,58,74)(H,76,77,78).

What are the key properties of [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate?

[5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate has a molecular weight of 1169.23 g/mol, XLogP of -2.03, 15 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-5,8,14,17,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]-2-hydroxyphenyl] hydrogen sulfate is sourced from PubChem (CID 171147804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).