CNP0083537.0

[3-acetamido-5-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [hydroxy(3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy)phosphoryl] hydrogen phosphate

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
1.12
Annotation Level
☆ ☆ ☆ ☆
Mol. Weight
1250.53627
Mol. Formula
C53H92N2O27P2

Representations

Molecular details

COCONUT id
CNP0083537.0
Name
-
IUPAC name
[3-acetamido-5-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [hydroxy(3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy)phosphoryl] hydrogen phosphate
InChI
InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)
InChIKey
LXNPFZYOWOXRQK-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC(=O)NC1C(OC2C(CO)OC(OP(=O)(O)OP(=O)(O)OCCC(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C2O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O
Murcko Framework
O1CCCC(OC2OCC(OC3OCCC(OC4OCCCC4)C3)CC2)C1

NP Classification

References

Citations

No citations

Collections

ChEBI NPs

ChEBI is a constantly growing database and ontology of chemical entities of biological interest. It has been expanding steadily in content and has added new features, such as incorporating all user-requested compounds and emphasizing immunology, natural products, and metabolites in various species. Additional data types, including reference citations, species, and components for metabolites, have been incorporated.

10.71606/coconut.cnpc0008

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C53H92N2O27P2
  • Mol. Weight 1250.53627
  • Total atom number : 176
  • Heavy atom number : 84
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 32
  • Minimal number of rings : 4
  • Formal Charge : 176
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.12
  • Alogp : -0.25
  • TopoPSA : 447.63
  • Fsp3 : 0.81
  • Hydrogen Bond Acceptor Count : 25
  • Hydrogen Bond Donor Count : 15
  • Lipinski Hydrogen Bond Acceptor Count : 25
  • Lipinski Hydrogen Bond Donor Count : 15
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator