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Coronalolide

CAT: 0926-TKA21451-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-TKA21451-01Size:5 mg
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CAS Number
268214-51-3
MDL Number
MFCD20260652
Smiles
CC (CCC=C (C) C=O) C1CCC2 (C1 (CCC34C2CC5C (C3 (C4) CCC (=O) O) C (=C) C (=O) O5) C) C
Molecular Formula
C30H42O5
Molecular Weight
482.6 g/mol
Controlled
No

Chemical Information

Coronalolide

3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl]propanoic acid has been reported in Gardenia sootepensis, Gardenia coronaria, and other organisms with data available.

CAS Number268214-51-3
PubChem CID6479499
IUPAC Name3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid
Molecular FormulaC30H42O5
Molecular Weight482.6
XLogP6.6
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity997
SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)O)C(=C)C(=O)O5)C)C
InChI
InChI=1S/C30H42O5/c1-18(16-31)7-6-8-19(2)21-9-11-28(5)23-15-22-25(20(3)26(34)35-22)30(12-10-24(32)33)17-29(23,30)14-13-27(21,28)4/h7,16,19,21-23,25H,3,6,8-15,17H2,1-2,4-5H3,(H,32,33)/b18-7+/t19-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1
InChIKey
YLQIANWVVVMWMO-VDPDGNGOSA-N
Chemical Structure
2D Structure
2D structure of Coronalolide
CAS: 268214-51-3
CID: 6479499
Formula: C30H42O5
MW: 482.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.6
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass482.30322444
Monoisotopic Mass482.30322444
Topological Polar Surface Area80.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity997
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
TKA21452-01Coronalolic acid

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CatalogName
GTR19181803Coronalolide
TN3705Coronalolide methyl ester
HY-N3627Coronalolide methyl este

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