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Isosteviol

CAT: 0926-FI24731-01Size: 0.05 gDry Ice: NoHazardous: No
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CAT#:0926-FI24731-01Size:0.05 g
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CAS Number
27975-19-5
Synonyms
(4α,8β,13β) -13-Methyl-16-oxo-17-norkauran-18-oic acid
Smiles
C[C@]12CC[C@H]3[C@@]4 (CCC[C@@] ([C@H]4CC[C@@]3 (C1) CC2=O) (C) C (=O) O) C
Molecular Formula
C20H30O3
Molecular Weight
318.45 g/mol
Controlled
No

Chemical Information

Isosteviol

Isosteviol is a diterpenoid.

CAS Number27975-19-5
PubChem CID99514
IUPAC Name(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Molecular FormulaC20H30O3
Molecular Weight318.4
XLogP4.3
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity583
SMILES
C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C
InChI
InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1
InChIKey
KFVUFODCZDRVSS-XGBBNYNSSA-N
Chemical Structure
2D Structure
2D structure of Isosteviol
CAS: 27975-19-5
CID: 99514
Formula: C20H30O3
MW: 318.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.4
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass318.21949481
Monoisotopic Mass318.21949481
Topological Polar Surface Area54.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19159554-01Isosteviol
HY-N0872RIsosteviol (Standard)
sc-495551(+/-) -Isosteviol-d3
MBS387002-01Isosteviol (NSC 231875)
A12078-500Isosteviol (NSC 231875) 500mg
sc-215201Isosteviol Acyl-β-D-glucuronide
A12078-100Isosteviol (NSC 231875) 100mg
A12078-50Isosteviol (NSC 231875) 50mg
sc-495552(+/-) -Isosteviol-d3 acyl-β-D-glucuronide
A12078-10mM-DIsosteviol (NSC 231875) 10mM * 1mL in DMSO

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