Coronalolide methyl ester

CAT: 0926-TKA21450-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-TKA21450-01Size:10 mg

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CAS Number

268214-50-2

MDL Number

MFCD20260603

Smiles

CC (CCC=C (C) C=O) C1CCC2 (C1 (CCC34C2CC5C (C3 (C4) CCC (=O) OC) C (=C) C (=O) O5) C) C

Molecular Formula

C31H44O5

Molecular Weight

496.7 g/mol

Controlled

Chemical Information

Coronalolide methyl ester

methyl 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]propanoate has been reported in Gardenia sootepensis, Gardenia coronaria, and Gardenia tubifera with data available.

CAS Number	268214-50-2
PubChem CID	5468948
IUPAC Name	methyl 3-[(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]propanoate
Molecular Formula	C31H44O5
Molecular Weight	496.7
XLogP	6.9
Topological Polar Surface Area	69.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Heavy Atom Count	36
Formal Charge	0
Complexity	1010

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)OC)C(=C)C(=O)O5)C)C

InChI

InChI=1S/C31H44O5/c1-19(17-32)8-7-9-20(2)22-10-12-29(5)24-16-23-26(21(3)27(34)36-23)31(13-11-25(33)35-6)18-30(24,31)15-14-28(22,29)4/h8,17,20,22-24,26H,3,7,9-16,18H2,1-2,4-6H3/b19-8+/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1

InChIKey

FPFAZZFTBDKRJL-PXERRMOCSA-N

Chemical Structure

2D Structure

CAS: 268214-50-2

CID: 5468948

Formula: C31H44O5

MW: 496.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	496.7
XLogP3	6.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	496.31887450
Monoisotopic Mass	496.31887450
Topological Polar Surface Area	69.7 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Coronalolide methyl ester

Chemical Information

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