Picroside I

CAT: 0926-MP10467-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-MP10467-01Size:5 mg

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CAS Number

27409-30-9

MDL Number

MFCD00017720

Smiles

C1=CC=C (C=C1) /C=C/C (=O) OC[C@@H]2[C@H] ([C@@H] ([C@H] ([C@@H] (O2) O[C@H]3[C@H]4[C@@H] (C=CO3) [C@@H] ([C@H]5[C@@]4 (O5) CO) O) O) O) O

Molecular Formula

C24H28O11

Molecular Weight

492.48 g/mol

Controlled

Chemical Information

Picroside I

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2E)-3-phenylprop-2-enoate has been reported in Gentiana kurroo and Picrorhiza kurrooa with data available.

CAS Number	27409-30-9
PubChem CID	6440892
IUPAC Name	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
Molecular Formula	C24H28O11
Molecular Weight	492.5
XLogP	-1.1
Topological Polar Surface Area	168
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Heavy Atom Count	35
Formal Charge	0
Complexity	826

SMILES

C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O

InChI

InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1

InChIKey

XZGPUOQGERGURE-LUVHZPKESA-N

Chemical Structure

2D Structure

CAS: 27409-30-9

CID: 6440892

Formula: C24H28O11

MW: 492.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	492.5
XLogP3	-1.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	492.16316171
Monoisotopic Mass	492.16316171
Topological Polar Surface Area	168 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	826
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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AB1308	Picroside IV
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Picroside I

Chemical Information

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