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Rosthornin A

CAT: 0926-AFA16455-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-AFA16455-01Size:5 mg
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CAS Number
125164-55-8
MDL Number
MFCD17214869
Smiles
CC (=O) OC1CC2 (CC3 (C1C4 (CCCC (C4CC3) (C) CO) C) C (=O) C2=C) O
Molecular Formula
C22H32O5
Molecular Weight
376.5 g/mol
Controlled
No

Chemical Information

Rosthornin A

(1R,4S,5R,9R,10S,11S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl acetate has been reported in Isodon pharicus and Isodon rosthornii with data available.

CAS Number125164-55-8
PubChem CID14414480
IUPAC Name[(1R,4S,5R,9R,10S,11S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Molecular FormulaC22H32O5
Molecular Weight376.5
XLogP2.6
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity715
SMILES
CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@@]4(CCC[C@@]([C@H]4CC3)(C)CO)C)C(=O)C2=C)O
InChI
InChI=1S/C22H32O5/c1-13-18(25)21-9-6-16-19(3,12-23)7-5-8-20(16,4)17(21)15(27-14(2)24)10-22(13,26)11-21/h15-17,23,26H,1,5-12H2,2-4H3/t15-,16+,17-,19-,20+,21+,22-/m0/s1
InChIKey
PYPRWTSCIQSVKE-WCYDGLNHSA-N
Chemical Structure
2D Structure
2D structure of Rosthornin A
CAS: 125164-55-8
CID: 14414480
Formula: C22H32O5
MW: 376.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.5
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass376.22497412
Monoisotopic Mass376.22497412
Topological Polar Surface Area83.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity715
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3617784-01Rosthornin A
MBS3617785-01Rosthornin B

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