[5-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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

C51H82N8O21S — CID 102177329

About [5-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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 102177329) has the molecular formula C51H82N8O21S and a molecular weight of 1175.32 g/mol. Its IUPAC name is [5-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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: 102177329
• Molecular Formula: C51H82N8O21S
• Molecular Weight: 1175.32 g/mol
• Exact Mass: 1174.53
• IUPAC Name: [5-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1CC(O)C(O)NC(=O)[C@@H]2[C@@H](O)C(C)CN2C(=O)[C@H](C(O)CC(N)=O)NC(=O)[C@H](C(O)C(O)c2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C51H82N8O21S/c1-6-24(2)17-25(3)13-11-9-7-8-10-12-14-37(66)53-30-20-34(64)47(72)57-49(74)41-42(67)26(4)22-59(41)51(76)39(33(63)21-36(52)65)55-48(73)40(44(69)43(68)28-15-16-32(62)35(18-28)80-81(77,78)79)56-46(71)31-19-29(61)23-58(31)50(75)38(27(5)60)54-45(30)70/h15-16,18,24-27,29-31,33-34,38-44,47,60-64,67-69,72H,6-14,17,19-23H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79)/t24?,25?,26?,27-,29-,30+,31+,33?,34?,38+,39+,40+,41+,42+,43?,44?,47?/m1/s1
• InChIKey: QWGUIASLEIZFMB-HGPJIOMXSA-N
• XLogP: -3.91
• TPSA: 474.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.32
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

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,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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 102177329) is [5-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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 CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1CC(O)C(O)NC(=O)[C@@H]2[C@@H](O)C(C)CN2C(=O)[C@H](C(O)CC(N)=O)NC(=O)[C@H](C(O)C(O)c2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of [5-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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 QWGUIASLEIZFMB-HGPJIOMXSA-N. The full InChI is InChI=1S/C51H82N8O21S/c1-6-24(2)17-25(3)13-11-9-7-8-10-12-14-37(66)53-30-20-34(64)47(72)57-49(74)41-42(67)26(4)22-59(41)51(76)39(33(63)21-36(52)65)55-48(73)40(44(69)43(68)28-15-16-32(62)35(18-28)80-81(77,78)79)56-46(71)31-19-29(61)23-58(31)50(75)38(27(5)60)54-45(30)70/h15-16,18,24-27,29-31,33-34,38-44,47,60-64,67-69,72H,6-14,17,19-23H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79)/t24?,25?,26?,27-,29-,30+,31+,33?,34?,38+,39+,40+,41+,42+,43?,44?,47?/m1/s1.

What are the key properties of [5-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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 1175.32 g/mol, XLogP of -3.91, 22 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[(3S,6S,9S,11R,15S,18S,24S,25S)-3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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 102177329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).