Cimilactone A

CAT: 0926-TTA73306-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-TTA73306-01Size:10 mg

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CAS Number

468733-06-4

Smiles

CC (C) (C) OC (=O) N1CCC (CC1) CNCCCN2CCOCC2

Molecular Formula

C33H50O9

Molecular Weight

590.70 g/mol

Controlled

Chemical Information

Cimilactone A

Cimilactone A has been reported in Actaea dahurica with data available.

CAS Number	468733-06-4
PubChem CID	10908062
IUPAC Name	[(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate
Molecular Formula	C33H50O9
Molecular Weight	590.7
XLogP	3.9
Topological Polar Surface Area	132
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	42
Formal Charge	0
Complexity	1160

SMILES

C[C@@H]1CC(=O)O[C@@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C

InChI

InChI=1S/C33H50O9/c1-16-11-24(36)41-19-12-30(5)21-8-7-20-29(3,4)22(42-28-27(38)26(37)18(35)14-39-28)9-10-32(20)15-33(21,32)13-23(40-17(2)34)31(30,6)25(16)19/h16,18-23,25-28,35,37-38H,7-15H2,1-6H3/t16-,18-,19+,20+,21+,22+,23-,25+,26+,27-,28+,30+,31-,32-,33+/m1/s1

InChIKey

RKTWPXXLEHCPIO-DWWJFHMPSA-N

Chemical Structure

2D Structure

CAS: 468733-06-4

CID: 10908062

Formula: C33H50O9

MW: 590.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	590.7
XLogP3	3.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	590.34548317
Monoisotopic Mass	590.34548317
Topological Polar Surface Area	132 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1160
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
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
GTR19221927	Cimilactone A

Cimilactone A

Chemical Information

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