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Wilforlide A acetate structure
Wilforlide A acetate structure

Wilforlide A acetate

Iupac Name:[(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl] acetate
CAS No.:84104-80-3
Molecular Weight:496.7
1. Names and Identifiers
1.1 Name
Wilforlide A acetate
1.2 Synonyms

(3Β,22Β)-29-Oxo-22,29-epoxyolean-12-en-3-yl acetate Olean-12-en-29-oic acid, 3-(acetyloxy)-22-hydroxy-, g-lactone, (3b,20a,22a)- Olean-12-en-29-oic acid, 3-(acetyloxy)-22-hydroxy-, γ-lactone, (3β,20α,22α)- (9CI) Olean-12-en-29-one, 3-(acetyloxy)-22,29-epoxy-, (3Β,22Β)-

1.3 CAS No.
84104-80-3
1.4 CID
91895469
1.5 Molecular Formula
C32H48O4 (isomer)
1.6 Inchi
InChI=1S/C32H48O4/c1-19(33)35-24-12-13-30(6)22(27(24,2)3)11-14-32(8)23(30)10-9-20-21-17-28(4)18-25(36-26(28)34)29(21,5)15-16-31(20,32)7/h9,21-25H,10-18H2,1-8H3/t21-,22-,23+,24-,25-,28-,29+,30-,31+,32+/m0/s1
1.7 InChkey
KCKCIDCRXAOGCM-KXWOPETLSA-N
1.8 Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
1.9 Isomers Smiles
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)C
2. Properties
3.1 Density
1.1±0.1 g/cm3
3.1 Boiling point
565.3±50.0 °C at 760 mmHg
3.1 Refractive index
1.551
3.1 Flash Point
273.5±28.5 °C
3.1 Precise Quality
496.35500
3.1 PSA
52.60000
3.1 logP
7.25510
3.1 Color/Form
Powder
4. Computational chemical data
  • Molecular Weight:496.7g/mol
  • Molecular Formula:C32H48O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:7.5
  • Exact Mass:496.35526001
  • Monoisotopic Mass:496.35526001
  • Complexity:1040
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Wilforlide A acetate
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Wilforlide A acetate
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