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Methyl glycyrrhetinate

CAT: 0013-GTR19272815-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19272815-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Methyl glycyrrhetinate is a biologically active compound that can be utilized for life science research applications.
CAS Number
1477-44-7
Smiles
C[C@]12[C@@]3 (C) C ([C@]4 ([C@@] (C) (CC3) CC[C@@] (C (OC) =O) (C) C4) [H]) =CC (=O) [C@@]1 ([C@]5 (C) [C@@] (CC2) (C (C) (C) [C@@H] (O) CC5) [H]) [H]
Molecular Formula
C31H48O4
Molecular Weight
484.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl Glycyrrhetinate
CAS Number1477-44-7
PubChem CID102135
IUPAC Namemethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
Molecular FormulaC31H48O4
Molecular Weight484.7
XLogP6.7
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity980
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)OC
InChI
InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1
InChIKey
RMIVRCBSQPCSCQ-BDANYOJNSA-N
Chemical Structure
2D Structure
2D structure of Methyl Glycyrrhetinate
CAS: 1477-44-7
CID: 102135
Formula: C31H48O4
MW: 484.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.7
XLogP36.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass484.35526001
Monoisotopic Mass484.35526001
Topological Polar Surface Area63.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity980
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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