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Rabdoternin A

CAT: 0931-T34248-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T34248-01Size:100 mg
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CAS Number
128887-80-9
Bioactivity
Rabdoternin A is a natural diterpenoid isolated from Rabdosia rubescen.
Smiles
[H][C@]12CC[C@]3([H])C([C@H](O)C1=C)([C@@H]2O)[C@]1(O)OC(=O)[C@]32CCCC(C)(C)C2[C@@H]1O |TLB:12:11:4.3.2:9.7|
Molecular Formula
C20H28O6
Molecular Weight
364.438
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(-)-Rabdoternin A

Rabdoternin A has been reported in Isodon rubescens, Isodon xerophilus, and Isodon ternifolius with data available.

CAS Number128887-80-9
PubChem CID3086622
IUPAC Name(1R,2R,5S,7R,8R,9S,10S,11R,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
Molecular FormulaC20H28O6
Molecular Weight364.4
XLogP0.7
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count26
Formal Charge0
Complexity717
SMILES
CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)[C@H]5O)(OC3=O)O)O)C
InChI
InChI=1S/C20H28O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-15,21-23,25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15-,18+,19-,20+/m0/s1
InChIKey
DWBNAAUVBIEEOE-WRLHIJJLSA-N
Chemical Structure
2D Structure
2D structure of (-)-Rabdoternin A
CAS: 128887-80-9
CID: 3086622
Formula: C20H28O6
MW: 364.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight364.4
XLogP30.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass364.18858861
Monoisotopic Mass364.18858861
Topological Polar Surface Area107 Ų
Heavy Atom Count26
Formal Charge0
Complexity717
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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