[5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

C56H71N9O22S — CID 138622268

About [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

[5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate (PubChem CID 138622268) has the molecular formula C56H71N9O22S and a molecular weight of 1254.29 g/mol. Its IUPAC name is [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
• PubChem CID: 138622268
• Molecular Formula: C56H71N9O22S
• Molecular Weight: 1254.29 g/mol
• Exact Mass: 1253.44
• IUPAC Name: [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
• SMILES: CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4CC[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H](C(O)CC(N)=O)NC(=O)[C@H](C(O)C(O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)O)NC4=O)cc3)no2)cc1
• InChI: InChI=1S/C56H71N9O22S/c1-4-5-6-19-85-33-14-11-29(12-15-33)39-22-35(63-86-39)28-7-9-30(10-8-28)50(75)58-34-16-18-42(71)59-54(79)46-47(72)26(2)24-65(46)56(81)44(38(69)23-41(57)70)61-53(78)45(49(74)48(73)31-13-17-37(68)40(20-31)87-88(82,83)84)62-52(77)36-21-32(67)25-64(36)55(80)43(27(3)66)60-51(34)76/h7-15,17,20,22,26-27,32,34,36,38,42-49,66-69,71-74H,4-6,16,18-19,21,23-25H2,1-3H3,(H2,57,70)(H,58,75)(H,59,79)(H,60,76)(H,61,78)(H,62,77)(H,82,83,84)/t26-,27?,32+,34-,36-,38?,42+,43-,44-,45-,46-,47-,48?,49?/m0/s1
• InChIKey: KXTOQIFHMIHSIH-RQSCKRPUSA-N
• XLogP: -2.87
• TPSA: 489.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.29
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

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-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?

The IUPAC name of [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate (CID 138622268) is [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate.

What is the SMILES notation for [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?

The canonical SMILES for [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4CC[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H](C(O)CC(N)=O)NC(=O)[C@H](C(O)C(O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)O)NC4=O)cc3)no2)cc1.

What is the InChIKey of [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?

The InChIKey is KXTOQIFHMIHSIH-RQSCKRPUSA-N. The full InChI is InChI=1S/C56H71N9O22S/c1-4-5-6-19-85-33-14-11-29(12-15-33)39-22-35(63-86-39)28-7-9-30(10-8-28)50(75)58-34-16-18-42(71)59-54(79)46-47(72)26(2)24-65(46)56(81)44(38(69)23-41(57)70)61-53(78)45(49(74)48(73)31-13-17-37(68)40(20-31)87-88(82,83)84)62-52(77)36-21-32(67)25-64(36)55(80)43(27(3)66)60-51(34)76/h7-15,17,20,22,26-27,32,34,36,38,42-49,66-69,71-74H,4-6,16,18-19,21,23-25H2,1-3H3,(H2,57,70)(H,58,75)(H,59,79)(H,60,76)(H,61,78)(H,62,77)(H,82,83,84)/t26-,27?,32+,34-,36-,38?,42+,43-,44-,45-,46-,47-,48?,49?/m0/s1.

What are the key properties of [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?

[5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate has a molecular weight of 1254.29 g/mol, XLogP of -2.87, 18 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[(3S,6S,9S,11R,15S,18S,21R,24S,25S,26S)-3-(3-amino-1-hydroxy-3-oxopropyl)-11,21,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-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]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate is sourced from PubChem (CID 138622268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).