Bletilloside A

CAT: 0926-SRD15989-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-SRD15989-02Size:50 mg

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CAS Number

2292159-89-6

Smiles

COC1=C (C=CC (=C1) C=CC (=O) OCC2=CC=C (C=C2) OC3C (C (C (C (O3) CO) O) O) O) OC4C (C (C (C (O4) CO) O) O) O

Molecular Formula

C29H36O15

Molecular Weight

624.6 g/mol

Controlled

Chemical Information

Bletilloside A

CAS Number	2292159-89-6
PubChem CID	134715144
IUPAC Name	[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Molecular Formula	C29H36O15
Molecular Weight	624.6
XLogP	-0.7
Topological Polar Surface Area	234
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	12
Heavy Atom Count	44
Formal Charge	0
Complexity	913

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C29H36O15/c1-39-18-10-14(4-8-17(18)42-29-27(38)25(36)23(34)20(12-31)44-29)5-9-21(32)40-13-15-2-6-16(7-3-15)41-28-26(37)24(35)22(33)19(11-30)43-28/h2-10,19-20,22-31,33-38H,11-13H2,1H3/b9-5+/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1

InChIKey

OHEHXCOAADLDFL-JMTVWKGYSA-N

Chemical Structure

2D Structure

CAS: 2292159-89-6

CID: 134715144

Formula: C29H36O15

MW: 624.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	624.6
XLogP3	-0.7
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	12
Exact Mass	624.20542044
Monoisotopic Mass	624.20542044
Topological Polar Surface Area	234 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	913
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TBW01764	Bletilloside A

Bletilloside A

Chemical Information

Alternative Products

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