CNP0087311.0

5-acetamido-2-[2-[2-[4-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-yl]oxy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]tetrahydropyran-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3-acetonyl-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-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).
0.82
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1835.97682
Mol. Formula
C85H149N3O39

Representations

Molecular details

COCONUT id
CNP0087311.0
Name
-
IUPAC name
5-acetamido-2-[2-[2-[4-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-yl]oxy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]tetrahydropyran-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3-acetonyl-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid
InChI
InChI=1S/C85H149N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(103)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-68(109)67(108)72(58(43-93)119-79)122-81-70(111)77(127-85(83(114)115)38-53(100)62(87-48(5)97)75(125-85)64(105)55(102)40-90)73(59(44-94)120-81)123-78-49(36-46(3)95)71(65(106)56(41-91)117-78)121-80-69(110)76(66(107)57(42-92)118-80)126-84(82(112)113)37-52(99)61(86-47(4)96)74(124-84)63(104)54(101)39-89/h32,34,49-59,61-81,89-94,98-102,104-111H,6-31,33,35-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,103)(H,112,113)(H,114,115)
InChIKey
YLNLPKZVAGTLKY-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(OC5(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O5)C4O)C3CC(C)=O)C(OC3(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
Murcko Framework
O1CCCC(OC2OCC(OC3OCCC(OC4OCCC(OC5OCCCC5)C4)C3)C(OC6OCCCC6)C2)C1

Chemical classification

NP Classification

References

Citations

No citations

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10.71606/coconut.cnpc0015

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C85H149N3O39
  • Mol. Weight 1835.97682
  • Total atom number : 276
  • Heavy atom number : 127
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 60
  • Minimal number of rings : 6
  • Formal Charge : 276
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 0.82
  • Alogp : -2.78
  • TopoPSA : 674.10
  • Fsp3 : 0.91
  • Hydrogen Bond Acceptor Count : 37
  • Hydrogen Bond Donor Count : 24
  • Lipinski Hydrogen Bond Acceptor Count : 37
  • Lipinski Hydrogen Bond Donor Count : 24
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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