FD-838

CAT: 0926-KEA34178-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-KEA34178-02Size:10 mg

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CAS Number

110341-78-1

Smiles

CCC1=CC=C (O1) C2=C (C (=O) C3 (O2) C (C (NC3=O) (C (=O) C4=CC=CC=C4) OC) O) C

Molecular Formula

C22H21NO7

Molecular Weight

411.4 g/mol

Controlled

Chemical Information

FD-838

(5S,8S,9R)-8-benzoyl-2-(5-ethylfuran-2-yl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has been reported in Mugil cephalus with data available.

CAS Number	110341-78-1
PubChem CID	44474868
IUPAC Name	(5S,8S,9R)-8-benzoyl-2-(5-ethylfuran-2-yl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
Molecular Formula	C22H21NO7
Molecular Weight	411.4
XLogP	2.3
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	786

SMILES

CCC1=CC=C(O1)C2=C(C(=O)[C@@]3(O2)[C@H]([C@@](NC3=O)(C(=O)C4=CC=CC=C4)OC)O)C

InChI

InChI=1S/C22H21NO7/c1-4-14-10-11-15(29-14)16-12(2)17(24)21(30-16)19(26)22(28-3,23-20(21)27)18(25)13-8-6-5-7-9-13/h5-11,19,26H,4H2,1-3H3,(H,23,27)/t19-,21-,22-/m1/s1

InChIKey

PXIIDWGMSCTXAQ-CEMLEFRQSA-N

Chemical Structure

2D Structure

CAS: 110341-78-1

CID: 44474868

Formula: C22H21NO7

MW: 411.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	411.4
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	411.13180201
Monoisotopic Mass	411.13180201
Topological Polar Surface Area	115 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	786
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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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