CNP0159838.7

[(3R,3aS,4S,6R,6aR,7S,8R,9bR)-6-acetoxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate

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).
2.41
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
622.29893
Mol. Formula
C32H46O12

Representations

Molecular details

COCONUT id
CNP0159838.7
Name
-
IUPAC name
[(3R,3aS,4S,6R,6aR,7S,8R,9bR)-6-acetoxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
InChI
InChI=1S/C32H46O12/c1-9-12-13-15-22(35)41-26-24-23(18(5)25(26)42-28(36)17(4)11-3)27-32(39,31(8,38)29(37)43-27)20(40-21(34)14-10-2)16-30(24,7)44-19(6)33/h11,20,24-27,38-39H,9-10,12-16H2,1-8H3/b17-11+/t20-,24+,25+,26-,27+,30+,31-,32-/m0/s1
InChIKey
LXWLOFYIORKNSA-KXNOZUOYSA-N
Canonical SMILES (RDKit)
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]3OC(=O)[C@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCC
Murcko Framework
O1CCC2CCCC3C(=CCC3)C12

Chemical classification

NP Classification

References

Citations

No citations

Collections

ZINC NP

Subset of Natural Products from ZINC 15 database.

10.71606/coconut.cnpc0052

Parent (Without stereo definitions)

Molecular Properties

  • Mol. Formula : C32H46O12
  • Mol. Weight 622.29893
  • Total atom number : 90
  • Heavy atom number : 44
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 11
  • Minimal number of rings : 3
  • Formal Charge : 90
  • Contains Sugar : False
  • Contains Ring Sugars : False
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.41
  • Alogp : 3.15
  • TopoPSA : 171.96
  • Fsp3 : 0.72
  • Hydrogen Bond Acceptor Count : 12
  • Hydrogen Bond Donor Count : 2
  • Lipinski Hydrogen Bond Acceptor Count : 12
  • Lipinski Hydrogen Bond Donor Count : 2
  • Lipinski RO5 Violations : 2
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator
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