N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide

About N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide (PubChem CID 20655516) has the molecular formula C51H82N8O19S and a molecular weight of 1143.32 g/mol. Its IUPAC name is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide.

Molecular Properties

Compound Name	N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide
PubChem CID	20655516
Molecular Formula	C51H82N8O19S
Molecular Weight	1143.32 g/mol
Exact Mass	1142.54
IUPAC Name	N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide
SMILES	CCCCCCCCCCCCCCCC(=O)NC1CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)Cc2ccc(O)c(OSOOO)c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O
InChI	InChI=1S/C51H82N8O19S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-40(67)54-33-22-31(61)25-53-49(72)44-45(68)28(2)26-59(44)51(74)43(37(65)24-39(52)66)57-48(71)42(36(64)20-30-18-19-35(63)38(21-30)76-79-78-77-75)56-47(70)34-23-32(62)27-58(34)50(73)41(29(3)60)55-46(33)69/h18-19,21,28-29,31-34,36-37,41-45,60-65,68,75H,4-17,20,22-27H2,1-3H3,(H2,52,66)(H,53,72)(H,54,67)(H,55,69)(H,56,70)(H,57,71)
InChIKey	DRKVATXUOCNSER-UHFFFAOYSA-N
XLogP	-1.25
TPSA	418.74 Å²
H-Bond Donors	14
H-Bond Acceptors	20
Rotatable Bonds	26
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.32
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide?

The IUPAC name of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide (CID 20655516) is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide.

What is the SMILES notation for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide?

The canonical SMILES for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC1CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)Cc2ccc(O)c(OSOOO)c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O.

What is the InChIKey of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide?

The InChIKey is DRKVATXUOCNSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H82N8O19S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-40(67)54-33-22-31(61)25-53-49(72)44-45(68)28(2)26-59(44)51(74)43(37(65)24-39(52)66)57-48(71)42(36(64)20-30-18-19-35(63)38(21-30)76-79-78-77-75)56-47(70)34-23-32(62)27-58(34)50(73)41(29(3)60)55-46(33)69/h18-19,21,28-29,31-34,36-37,41-45,60-65,68,75H,4-17,20,22-27H2,1-3H3,(H2,52,66)(H,53,72)(H,54,67)(H,55,69)(H,56,70)(H,57,71).

What are the key properties of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide?

Where does this data come from?

All data for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide is sourced from PubChem (CID 20655516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).