CNP0338017.0

33-(4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-17-[6-(4-aminophenyl)-4-hydroxy-1-methyl-6-oxo-hexyl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

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).
1.58
Annotation Level
★ ★ ★ ☆ ☆
Mol. Weight
1096.57191
Mol. Formula
C58H84N2O18

Representations

Molecular details

COCONUT id
CNP0338017.0
Name
-
IUPAC name
33-(4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-17-[6-(4-aminophenyl)-4-hydroxy-1-methyl-6-oxo-hexyl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
InChI
InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)
InChIKey
IDWJWYPAJJDASX-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)CCCC(O)CC(O)CC(=O)CC(=O)OC1C(C)CCC(O)CC(=O)C1=CC=C(N)C=C1)CC(O)C2C(=O)O
Murcko Framework
O1CCCCC1OC2C=CC=CC=CC=CC=CC=CC=CCC(OCCCCCCCCCCCCCCC3OC(CCC3)C2)CCCCCCc4ccccc4
Synonyms
  • Trichomycin-A

Chemical classification

NP Classification

References

Citations

No citations

Collections

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Stereochemical Variants

Molecular Properties

  • Mol. Formula : C58H84N2O18
  • Mol. Weight 1096.57191
  • Total atom number : 162
  • Heavy atom number : 78
  • Aromatic Ring Count : 1
  • Rotatable Bond count : 10
  • Minimal number of rings : 4
  • Formal Charge : 162
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.58
  • Alogp : 3.32
  • TopoPSA : 359.54
  • Fsp3 : 0.59
  • Hydrogen Bond Acceptor Count : 19
  • Hydrogen Bond Donor Count : 12
  • Lipinski Hydrogen Bond Acceptor Count : 19
  • Lipinski Hydrogen Bond Donor Count : 12
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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