Samarcandin

CAT: 0931-T34504-02Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0931-T34504-02Size:500 mg

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CAS Number

28699-16-3

Bioactivity

Samarcandin is a natural sesquiterpene-coumarin that is isolated from F. assa-foetida.

Smiles

C[C@@]12[C@](CC[C@](C)(O)[C@H]1COC=3C=C4C(=CC3)C=CC(=O)O4)(C(C)(C)[C@@H](O)CC2)[H]

Molecular Formula

C24H32O5

Molecular Weight

400.51

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

2H-1-Benzopyran-2-one, 7-[[(1R,2S,4aS,6S,8aR)-decahydro-2,6-dihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]methoxy]-

Samarcandin has been reported in Dolichorrhiza persica, Ferula kokanica, and other organisms with data available.

CAS Number	28699-16-3
PubChem CID	11873225
IUPAC Name	7-[[(1R,2S,4aS,6S,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
Molecular Formula	C24H32O5
Molecular Weight	400.5
XLogP	4.2
Topological Polar Surface Area	76
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	29
Formal Charge	0
Complexity	672

SMILES

C[C@@]12CC[C@@H](C([C@H]1CC[C@]([C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)(C)C)O

InChI

InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20+,23-,24+/m1/s1

InChIKey

WNANPKYNOALKIV-XJRISUEFSA-N

Chemical Structure

2D Structure

CAS: 28699-16-3

CID: 11873225

Formula: C24H32O5

MW: 400.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	400.5
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	400.22497412
Monoisotopic Mass	400.22497412
Topological Polar Surface Area	76 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	672
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19222823-01	Samarcandin

Samarcandin

Chemical Information

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