[5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate

About [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate

[5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate (PubChem CID 160602202) has the molecular formula C51H84N8O21S and a molecular weight of 1177.33 g/mol. Its IUPAC name is [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate.

Molecular Properties

Compound Name	[5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate
PubChem CID	160602202
Molecular Formula	C51H84N8O21S
Molecular Weight	1177.33 g/mol
Exact Mass	1176.55
IUPAC Name	[5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate
SMILES	CC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O.[H]/N=C(\CCCCCCC)OCCCCCCC
InChI	InChI=1S/C36H53N7O20S.C15H31NO/c1-12-6-20(48)32(55)41-34(57)26-27(50)13(2)10-43(26)36(59)24(19(47)9-22(37)49)39-33(56)25(29(52)28(51)15-4-5-18(46)21(7-15)63-64(60,61)62)40-31(54)17-8-16(45)11-42(17)35(58)23(14(3)44)38-30(12)53;1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h4-5,7,12-14,16-17,19-20,23-29,32,44-48,50-52,55H,6,8-11H2,1-3H3,(H2,37,49)(H,38,53)(H,39,56)(H,40,54)(H,41,57)(H,60,61,62);16H,3-14H2,1-2H3/b;16-15+
InChIKey	REKQVUJAJHGDLZ-ZICVVLIHSA-N
XLogP	-2.64
TPSA	478.86 Å²
H-Bond Donors	16
H-Bond Acceptors	21
Rotatable Bonds	21
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.33
LogP ≤ 5	-2.64
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate?

The IUPAC name of [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate (CID 160602202) is [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate.

What is the SMILES notation for [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate?

The canonical SMILES for [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate is CC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)c(OS(=O)(=O)O)c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O.[H]/N=C(\CCCCCCC)OCCCCCCC.

What is the InChIKey of [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate?

The InChIKey is REKQVUJAJHGDLZ-ZICVVLIHSA-N. The full InChI is InChI=1S/C36H53N7O20S.C15H31NO/c1-12-6-20(48)32(55)41-34(57)26-27(50)13(2)10-43(26)36(59)24(19(47)9-22(37)49)39-33(56)25(29(52)28(51)15-4-5-18(46)21(7-15)63-64(60,61)62)40-31(54)17-8-16(45)11-42(17)35(58)23(14(3)44)38-30(12)53;1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h4-5,7,12-14,16-17,19-20,23-29,32,44-48,50-52,55H,6,8-11H2,1-3H3,(H2,37,49)(H,38,53)(H,39,56)(H,40,54)(H,41,57)(H,60,61,62);16H,3-14H2,1-2H3/b;16-15+.

What are the key properties of [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate?

Where does this data come from?

All data for [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-18,26-dimethyl-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;heptyl octanimidate is sourced from PubChem (CID 160602202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).