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Methyl pseudolarate B

CAT: 0926-HDA50834-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-HDA50834-02Size:25 mg
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CAS Number
82508-34-7
MDL Number
MFCD20260431
Smiles
CC (=CC=CC1 (C2CCC3 (C2 (CCC (=CC3) C (=O) OC) OC (=O) C) C (=O) O1) C) C (=O) OC
Molecular Formula
C24H30O8
Molecular Weight
446.5 g/mol
Controlled
No

Chemical Information

Methyl pseudolarate B
CAS Number82508-34-7
PubChem CID6475944
IUPAC Namemethyl (1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate
Molecular FormulaC24H30O8
Molecular Weight446.5
XLogP2.7
Topological Polar Surface Area105
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity928
SMILES
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)OC
InChI
InChI=1S/C24H30O8/c1-15(19(26)29-4)7-6-11-22(3)18-10-13-23(21(28)32-22)12-8-17(20(27)30-5)9-14-24(18,23)31-16(2)25/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,15-7+/t18-,22+,23+,24-/m0/s1
InChIKey
DXNRJQIZAXOHQJ-KYNXZXPVSA-N
Chemical Structure
2D Structure
2D structure of Methyl pseudolarate B
CAS: 82508-34-7
CID: 6475944
Formula: C24H30O8
MW: 446.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight446.5
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass446.19406791
Monoisotopic Mass446.19406791
Topological Polar Surface Area105 Ų
Heavy Atom Count32
Formal Charge0
Complexity928
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes