[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

C54H74N8O22S — CID 25110697

About [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate (PubChem CID 25110697) has the molecular formula C54H74N8O22S and a molecular weight of 1219.29 g/mol. Its IUPAC name is [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-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-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
• PubChem CID: 25110697
• Molecular Formula: C54H74N8O22S
• Molecular Weight: 1219.29 g/mol
• Exact Mass: 1218.46
• IUPAC Name: [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
• SMILES: CCCCCCCCOc1ccc2cc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)O)c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1
• InChI: InChI=1S/C54H74N8O22S/c1-4-5-6-7-8-9-16-83-32-14-12-27-17-30(11-10-28(27)18-32)47(72)56-33-21-37(67)50(75)60-52(77)43-44(69)25(2)23-62(43)54(79)41(36(66)22-39(55)68)58-51(76)42(46(71)45(70)29-13-15-35(65)38(19-29)84-85(80,81)82)59-49(74)34-20-31(64)24-61(34)53(78)40(26(3)63)57-48(33)73/h10-15,17-19,25-26,31,33-34,36-37,40-46,50,63-67,69-71,75H,4-9,16,20-24H2,1-3H3,(H2,55,68)(H,56,72)(H,57,73)(H,58,76)(H,59,74)(H,60,77)(H,80,81,82)/t25-,26+,31+,33-,34-,36+,37+,40-,41-,42-,43-,44-,45-,46-,50+/m0/s1
• InChIKey: YFSBMEBGGWCZLS-ARXVPOCCSA-N
• XLogP: -3.90
• TPSA: 484.11 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.29
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	16
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-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-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-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate (CID 25110697) is [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-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-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-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-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate is CCCCCCCCOc1ccc2cc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)O)c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1.

What is the InChIKey of [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-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 YFSBMEBGGWCZLS-ARXVPOCCSA-N. The full InChI is InChI=1S/C54H74N8O22S/c1-4-5-6-7-8-9-16-83-32-14-12-27-17-30(11-10-28(27)18-32)47(72)56-33-21-37(67)50(75)60-52(77)43-44(69)25(2)23-62(43)54(79)41(36(66)22-39(55)68)58-51(76)42(46(71)45(70)29-13-15-35(65)38(19-29)84-85(80,81)82)59-49(74)34-20-31(64)24-61(34)53(78)40(26(3)63)57-48(33)73/h10-15,17-19,25-26,31,33-34,36-37,40-46,50,63-67,69-71,75H,4-9,16,20-24H2,1-3H3,(H2,55,68)(H,56,72)(H,57,73)(H,58,76)(H,59,74)(H,60,77)(H,80,81,82)/t25-,26+,31+,33-,34-,36+,37+,40-,41-,42-,43-,44-,45-,46-,50+/m0/s1.

What are the key properties of [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate?

[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-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 1219.29 g/mol, XLogP of -3.90, 19 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(6-octoxynaphthalene-2-carbonyl)amino]-2,5,8,14,17,23-hexaoxo-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 25110697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).