Mudanpioside J

CAT: 0926-MKA35052-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-MKA35052-02Size:10 mg

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CAS Number

262350-52-7

Smiles

COC1=C (C=C (C=C1) C2=NC=C (C=C2) C#N) C=O

Molecular Formula

C31H34O14

Molecular Weight

630.60 g/mol

Controlled

Chemical Information

Mudanpioside J

CAS Number	262350-52-7
PubChem CID	21593828
IUPAC Name	[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
Molecular Formula	C31H34O14
Molecular Weight	630.6
XLogP	0.3
Topological Polar Surface Area	200
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	11
Heavy Atom Count	45
Formal Charge	0
Complexity	1160

SMILES

C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C=C7)O)OC)O)O)O)O

InChI

InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-24(36)15-6-4-3-5-7-15)43-26-23(35)22(34)21(33)19(42-26)12-40-25(37)16-8-9-17(32)18(10-16)39-2/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1

InChIKey

WQDKJKKWQBBKSZ-DYMNNOMASA-N

Chemical Structure

2D Structure

CAS: 262350-52-7

CID: 21593828

Formula: C31H34O14

MW: 630.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	630.6
XLogP3	0.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	11
Exact Mass	630.19485575
Monoisotopic Mass	630.19485575
Topological Polar Surface Area	200 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1160
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
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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