Ailanthone

CAT: 0127-BUP16288-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP16288-01Size:1 mg

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CAS Number

981-15-7

Synonyms

?13-Dehydrochaparrinone

Purity

=98%

Smiles

[H][C@]12[C@@]3(O)OC[C@@]11[C@@]([H])(C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]24C)OC(=O)C[C@@]1([H])C(=C)[C@H]3O

Chemical Information

Ailanthone

Ailanthone is a triterpenoid.

CAS Number	981-15-7
PubChem CID	72965
IUPAC Name	(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
Molecular Formula	C20H24O7
Molecular Weight	376.4
XLogP	-1.1
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Heavy Atom Count	27
Formal Charge	0
Complexity	817

SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O

InChI

InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1

InChIKey

WBBVXGHSWZIJST-RLQYZCPESA-N

Chemical Structure

2D Structure

CAS: 981-15-7

CID: 72965

Formula: C20H24O7

MW: 376.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	376.4
XLogP3	-1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	376.15220310
Monoisotopic Mass	376.15220310
Topological Polar Surface Area	113 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	817
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-N1943-01	Ailanthone

Ailanthone

Chemical Information

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