CNP0361357.0

Ac2PIM2 16:0_14:0

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).
0.90
Annotation Level
☆ ☆ ☆
Mol. Weight
1106.60018
Mol. Formula
C51H95O23P

Representations

Molecular details

COCONUT id
CNP0361357.0
Name
Ac2PIM2 16:0_14:0
IUPAC name
[1-[[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]cyclohexoxy]phosphoryl]oxymethyl]-2-tetradecanoyloxy-ethyl] hexadecanoate
InChI
InChI=1S/C51H95O23P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-37(55)69-33(31-67-36(54)27-25-23-21-19-17-14-12-10-8-6-4-2)32-68-75(65,66)74-49-47(72-50-45(63)40(58)38(56)34(29-52)70-50)43(61)42(60)44(62)48(49)73-51-46(64)41(59)39(57)35(30-53)71-51/h33-35,38-53,56-64H,3-32H2,1-2H3,(H,65,66)
InChIKey
DUKKRNFVRAKJCU-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
Murcko Framework
O1CCCCC1OC2CCCC(OC3OCCCC3)C2

NP Classification

References

Citations

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10.71606/coconut.cnpc0010

Molecular Properties

  • Mol. Formula : C51H95O23P
  • Mol. Weight 1106.60018
  • Total atom number : 170
  • Heavy atom number : 75
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 40
  • Minimal number of rings : 3
  • Formal Charge : 170
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 0.90
  • Alogp : 2.59
  • TopoPSA : 367.81
  • Fsp3 : 0.96
  • Hydrogen Bond Acceptor Count : 22
  • Hydrogen Bond Donor Count : 12
  • Lipinski Hydrogen Bond Acceptor Count : 22
  • Lipinski Hydrogen Bond Donor Count : 12
  • Lipinski RO5 Violations : 3
2D
Ac2PIM2 16:0_14:0
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator