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2,3-Dihydro-3alpha-methoxynimbolide

CAT: 0926-HPC82835-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-HPC82835-01Size:5 mg
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CAS Number
1607828-35-2
Smiles
CC1=C2C (CC1C3=COC=C3) OC4C2 (C (C5 (C6C4OC (=O) C6 (C (CC5=O) OC) C) C) CC (=O) OC) C
Molecular Formula
C28H34O8
Molecular Weight
498.6 g/mol
Controlled
No

Chemical Information

2,3-Dihydro-3alpha-methoxynimbolide
CAS Number1607828-35-2
PubChem CID102200378
IUPAC Namemethyl 2-[(1R,2S,4R,6R,9R,10S,11R,14R,15S,18R)-6-(furan-3-yl)-14-methoxy-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
Molecular FormulaC28H34O8
Molecular Weight498.6
XLogP1.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity1050
SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC(=O)[C@@]6([C@@H](CC5=O)OC)C)C)CC(=O)OC)C
InChI
InChI=1S/C28H34O8/c1-13-15(14-7-8-34-12-14)9-16-21(13)27(3)17(10-20(30)33-6)26(2)18(29)11-19(32-5)28(4)23(26)22(24(27)35-16)36-25(28)31/h7-8,12,15-17,19,22-24H,9-11H2,1-6H3/t15-,16-,17-,19-,22-,23-,24-,26+,27-,28-/m1/s1
InChIKey
OROAUBFPFAPQMD-LPLKPKLGSA-N
Chemical Structure
2D Structure
2D structure of 2,3-Dihydro-3alpha-methoxynimbolide
CAS: 1607828-35-2
CID: 102200378
Formula: C28H34O8
MW: 498.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.6
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass498.22536804
Monoisotopic Mass498.22536804
Topological Polar Surface Area101 Ų
Heavy Atom Count36
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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