Xerophilusin G

CAT: 0926-EMA64294-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-EMA64294-01Size:5 mg

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CAS Number

304642-94-2

MDL Number

MFCD20260377

Smiles

CC (=O) OCC1 (CCC (C23C1C (C (C45C2CCC (C4O) C (=C) C5=O) (OC3) O) O) O) C

Molecular Formula

C22H30O8

Molecular Weight

422.5 g/mol

Controlled

Chemical Information

Xerophilusin G

[(1S,2S,5S,8R,9R,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-12-yl]methyl acetate has been reported in Isodon enanderianus and Isodon xerophilus with data available.

CAS Number	304642-94-2
PubChem CID	11729514
IUPAC Name	[(1S,2S,5S,8R,9R,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
Molecular Formula	C22H30O8
Molecular Weight	422.5
XLogP	-0.6
Topological Polar Surface Area	134
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	30
Formal Charge	0
Complexity	841

SMILES

CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C

InChI

InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,16(10)25)17(12)26)18(27)15(20)19(3,7-6-14(20)24)8-29-11(2)23/h12-15,17-18,24,26-28H,1,4-9H2,2-3H3/t12-,13-,14+,15+,17+,18-,19-,20+,21-,22-/m0/s1

InChIKey

WXIZMFKMNALSKU-GWUMUZJOSA-N

Chemical Structure

2D Structure

CAS: 304642-94-2

CID: 11729514

Formula: C22H30O8

MW: 422.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	422.5
XLogP3	-0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	422.19406791
Monoisotopic Mass	422.19406791
Topological Polar Surface Area	134 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	841
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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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MBS5822417	Xerophilusin A
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HY-N11050	Xerophilusin B

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