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Perforatumone

CAT: 0926-CIB31950-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-CIB31950-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
827319-50-6
Smiles
CC (C) C (=O) C (=O) C1C (C (CC2 (C (=O) C1 (OC2=O) CC=C (C) C) CC=C (C) C) CC=C (C) C) (C) CCC=C (C) C
Molecular Formula
C35H52O5
Molecular Weight
552.8 g/mol
Controlled
No

Chemical Information

CID 137796504
CAS Number827319-50-6
PubChem CID137796504
IUPAC Name4-methyl-1,3,6-tris(3-methylbut-2-enyl)-5-(3-methyl-2-oxobutanoyl)-4-(4-methylpent-3-enyl)-7-oxabicyclo[4.2.1]nonane-8,9-dione
Molecular FormulaC35H52O5
Molecular Weight552.8
XLogP9.4
Topological Polar Surface Area77.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity1130
SMILES
CC(C)C(=O)C(=O)C1C(C(CC2(C(=O)C1(OC2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)(C)CCC=C(C)C
InChI
InChI=1S/C35H52O5/c1-22(2)13-12-18-33(11)27(15-14-23(3)4)21-34(19-16-24(5)6)31(38)35(40-32(34)39,20-17-25(7)8)30(33)29(37)28(36)26(9)10/h13-14,16-17,26-27,30H,12,15,18-21H2,1-11H3
InChIKey
MDEFUUIAPRQDDQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 137796504
CAS: 827319-50-6
CID: 137796504
Formula: C35H52O5
MW: 552.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.8
XLogP39.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass552.38147475
Monoisotopic Mass552.38147475
Topological Polar Surface Area77.5 Ų
Heavy Atom Count40
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19229482-01Perforatumone

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