Deoxyandrographolide

CAT: 0926-XD167682-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-XD167682-01Size:1 g

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CAS Number

79233-15-1

MDL Number

MFCD03093713

Smiles

CC1=C ([C@@]2 (CC[C@H] ([C@@] ([C@H]2CC1) (C) CO) O) C) CCC3=CCOC3=O

Molecular Formula

C20H30O4

Molecular Weight

334.45 g/mol

Controlled

Chemical Information

3-(2-((4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl)furan-2(5H)-one

Deoxyandrographolide has been reported in Andrographis paniculata with data available.

CAS Number	79233-15-1
PubChem CID	21679042
IUPAC Name	4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
Molecular Formula	C20H30O4
Molecular Weight	334.4
XLogP	2.9
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	590

SMILES

CC1=C([C@@]2(CC[C@H]([C@@]([C@H]2CC1)(C)CO)O)C)CCC3=CCOC3=O

InChI

InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,16-17,21-22H,4-8,10-12H2,1-3H3/t16-,17+,19-,20-/m0/s1

InChIKey

DAXSYTVXDSOSIE-HNJRGHQBSA-N

Chemical Structure

2D Structure

CAS: 79233-15-1

CID: 21679042

Formula: C20H30O4

MW: 334.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	334.4
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	334.21440943
Monoisotopic Mass	334.21440943
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	590
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-A463014-01	Deoxyandrographolide
T8288-01	14-Deoxyandrographolide