Kulactone

CAT: 0926-FK74058-05Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-FK74058-05Size:25 mg

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CAS Number

22611-36-5

Smiles

CC (=CCC[C@@H]1[C@@H]2[C@H] (C[C@]3 ([C@]2 (CC[C@H]4C3=CC[C@@H]5[C@@]4 (CCC (=O) C5 (C) C) C) C) C) OC1=O) C

Molecular Formula

C30H44O3

Molecular Weight

452.67 g/mol

Controlled

Chemical Information

Kulactone

Kulactone has been reported in Melia azedarach, Azadirachta indica, and other organisms with data available.

CAS Number	22611-36-5
PubChem CID	15560423
IUPAC Name	(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
Molecular Formula	C30H44O3
Molecular Weight	452.7
XLogP	6.9
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	33
Formal Charge	0
Complexity	936

SMILES

CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)OC1=O)C

InChI

InChI=1S/C30H44O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-23,25H,8,10,12-17H2,1-7H3/t19-,20+,22+,23+,25-,28-,29+,30-/m1/s1

InChIKey

ZIVZDNPCRURPNL-QCWHEMHRSA-N

Chemical Structure

2D Structure

CAS: 22611-36-5

CID: 15560423

Formula: C30H44O3

MW: 452.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	452.7
XLogP3	6.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	452.32904526
Monoisotopic Mass	452.32904526
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	936
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
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
MBS5786769	Kulactone

Kulactone

Chemical Information

Alternative Products

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