CNP0204394.0

8a-[3-[5-acetoxy-4-[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxycarbonyl-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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).
2.35
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1264.57243
Mol. Formula
C59H92O29

Representations

Molecular details

COCONUT id
CNP0204394.0
Name
-
IUPAC name
8a-[3-[5-acetoxy-4-[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxycarbonyl-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
InChI
InChI=1S/C59H92O29/c1-23-40(82-24(2)62)42(85-50-44(73)58(77,21-61)22-80-50)39(72)48(81-23)86-43-35(68)29(65)20-79-49(43)88-52(76)59-14-13-53(3,4)15-26(59)25-9-10-31-54(5)16-27(63)45(57(8,51(74)75)32(54)11-12-55(31,6)56(25,7)17-33(59)66)87-47-38(71)36(69)41(30(18-60)83-47)84-46-37(70)34(67)28(64)19-78-46/h9,23,26-50,60-61,63-73,77H,10-22H2,1-8H3,(H,74,75)
InChIKey
GWTPUBSURQRZBM-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC(=O)OC1C(C)OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(OC8OCC(O)C(O)C8O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C1OC1OCC(O)(CO)C1O
Murcko Framework
O1CCCCC1OC2COC(OC3CCC4C(CCC5C6C(=CCC54)C7CCCCC7(COC8OCCCC8OC9OCCC(OC%10OCCC%10)C9)CC6)C3)CC2

Chemical classification

NP Classification

References

Citations

No citations

Collections

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Stereochemical Variants

Molecular Properties

  • Mol. Formula : C59H92O29
  • Mol. Weight 1264.57243
  • Total atom number : 180
  • Heavy atom number : 88
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 14
  • Minimal number of rings : 10
  • Formal Charge : 180
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.35
  • Alogp : -3.69
  • TopoPSA : 456.19
  • Fsp3 : 0.92
  • Hydrogen Bond Acceptor Count : 28
  • Hydrogen Bond Donor Count : 15
  • Lipinski Hydrogen Bond Acceptor Count : 28
  • Lipinski Hydrogen Bond Donor Count : 15
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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