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Rabdoternin D

CAT: 0013-GTR19239428-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239428-02Size:10 mg
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Description
Rabdoternin D is a diterpenoid natural product used in biochemical research. It serves as a reference standard for phytochemical analysis and has been investigated in vitro for its potential biological activities within natural product chemistry studies.
CAS Number
155969-81-6
Smiles
O[C@]12[C@]34[C@] ([C@]5 (C ([C@@H]1OC (C) =O) (C (C) (C) CCC5) [H]) CO2) ([C@@H] (O) C[C@] (C3O) (C (=C) [C@H]4O) [H]) [H]
Molecular Formula
C22H32O7
Molecular Weight
408.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rabdoternin D

[(1R,2S,3S,5S,7R,8R,9R,10S,11R,18R)-3,7,9,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate has been reported in Isodon rubescens, Isodon xerophilus, and Isodon ternifolius with data available.

CAS Number155969-81-6
PubChem CID44445758
IUPAC Name[(1R,2S,3S,5S,7R,8R,9R,10S,11R,18R)-3,7,9,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
Molecular FormulaC22H32O7
Molecular Weight408.5
XLogP0.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity779
SMILES
CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@@]1([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)[C@H]5O)O)O
InChI
InChI=1S/C22H32O7/c1-10-12-8-13(24)14-20-7-5-6-19(3,4)15(20)18(29-11(2)23)22(27,28-9-20)21(14,16(10)25)17(12)26/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1
InChIKey
SCQGHCFEGSHMDK-WFAOESQHSA-N
Chemical Structure
2D Structure
2D structure of Rabdoternin D
CAS: 155969-81-6
CID: 44445758
Formula: C22H32O7
MW: 408.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.5
XLogP30.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass408.21480336
Monoisotopic Mass408.21480336
Topological Polar Surface Area116 Ų
Heavy Atom Count29
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TN4891-01Rabdoternin F
HY-N16642Rabdoternin D
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