Dehydroandrographolide Succinate Potasium Salt

CAT: 0926-BDA95899-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-BDA95899-01Size:10 mg

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CAS Number

76958-99-1

Smiles

C[C@@]12CC[C@H] ([C@@] ([C@H]1CCC (=C) [C@H]2/C=C/C3=CCOC3=O) (C) COC (=O) CCC (=O) [O-]) OC (=O) CCC (=O) O.[K+]

Molecular Formula

C28H35O10·K

Molecular Weight

570.67 g/mol

Controlled

Chemical Information

14-Deoxy-11,12-didehydroandrographolide 3,19-disuccinate

structure given in first source

CAS Number	76958-99-1
PubChem CID	23685777
IUPAC Name	potassium 4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoate
Molecular Formula	C28H35KO10
Molecular Weight	570.7
Topological Polar Surface Area	156
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	13
Heavy Atom Count	39
Formal Charge	0
Complexity	1060

SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+]

InChI

InChI=1S/C28H36O10.K/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30;/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32);/q;+1/p-1/b6-5+;/t19-,20+,21-,27+,28+;/m1./s1

InChIKey

ASSFASHREXZFDB-IPPKWHAOSA-M

Chemical Structure

2D Structure

CAS: 76958-99-1

CID: 23685777

Formula: C28H35KO10

MW: 570.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	570.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	13
Exact Mass	570.18672879
Monoisotopic Mass	570.18672879
Topological Polar Surface Area	156 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1060
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Dehydroandrographolide Succinate Potasium Salt

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