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

Modify Date.: 2023-02-09 23:34

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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 (3β,5ξ,9ξ,18ξ,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)- Olean-12-en-29-one, 3-(acetyloxy)-22,29-epoxy-, (3β,5ξ,9ξ,18ξ,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

2.1 Density: 1.1±0.1 g/cm3

2.1 Boiling point: 565.3±50.0 °C at 760 mmHg

2.1 Refractive index: 1.551

2.1 Flash Point: 273.5±28.5 °C

2.1 Precise Quality: 496.35500

2.1 PSA: 52.60000

2.1 logP: 7.25510

2.1 Color/Form: Powder

3. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

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
CACTVS Substructure Key Fingerprint: AAADcfB8OAAAAAAAAAAAAAAAAAAAASAAAAAwYMGCBIAAAADAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEgAAIAAOKyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==