Complanatoside B

CAT: 0931-TN1259-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-TN1259-03Size:10 mg

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CAS Number

142473-99-2

Target

Others

Related Pathways

Others

Purity

0.9989

Bioactivity

(-) -Verbenone is a naturally occurring terpene found in the leaves of Suregada zanzibariensis Verdc.Verbenone has anti-aggregation pheromone effects and interrupts the attraction of bark beetles to its aggregation pheromone.

Smiles

COc1cc(O)c2c(c1)oc(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)c2=O

Molecular Formula

C33H40O20

Molecular Weight

756.66

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Complanatoside B

Complanatoside B has been reported in Phyllolobium chinense with data available.

CAS Number	142473-99-2
PubChem CID	10440090
IUPAC Name	3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Molecular Formula	C33H40O20
Molecular Weight	756.7
XLogP	-2
Topological Polar Surface Area	313
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	11
Heavy Atom Count	53
Formal Charge	0
Complexity	1280

SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

InChI

InChI=1S/C33H40O20/c1-46-14-6-15(37)19-16(7-14)49-26(12-2-4-13(5-3-12)48-30-25(43)23(41)20(38)17(8-34)50-30)27(22(19)40)52-31-28(24(42)21(39)18(9-35)51-31)53-32-29(44)33(45,10-36)11-47-32/h2-7,17-18,20-21,23-25,28-32,34-39,41-45H,8-11H2,1H3/t17-,18-,20-,21-,23+,24+,25-,28-,29+,30-,31+,32+,33-/m1/s1

InChIKey

YCXFPUHHUJNTNY-CUCHOISXSA-N

Chemical Structure

2D Structure

CAS: 142473-99-2

CID: 10440090

Formula: C33H40O20

MW: 756.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	756.7
XLogP3	-2
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	11
Exact Mass	756.21129366
Monoisotopic Mass	756.21129366
Topological Polar Surface Area	313 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1280
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Complanatoside B

Chemical Information

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