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Diosbulbin I

CAT: 0013-GTR19227733-02Size: 5 mgDry Ice: NoHazardous: No
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Description
Diosbulbin I
CAS Number
1187951-05-8
Smiles
O (C (/C=C/C1=CC=C (OC) C=C1) =O) [C@@H]2[C@]3 ([C@] ([C@@]4 (C) [C@] (C2) (C (=O) O[C@@H] (C4) C=5C=COC5) [H]) (C[C@@]6 (C[C@]3 (C (=O) O6) [H]) [H]) [H]) [H]
Molecular Formula
C29H30O8
Molecular Weight
506.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Diosbulbin I

(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadecan-3-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate has been reported in Dioscorea bulbifera with data available.

CAS Number1187951-05-8
PubChem CID44130233
IUPAC Name[(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
Molecular FormulaC29H30O8
Molecular Weight506.5
XLogP4.3
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity938
SMILES
C[C@@]12C[C@H](OC(=O)[C@H]1C[C@@H]([C@H]3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)OC(=O)/C=C/C5=CC=C(C=C5)OC)C6=COC=C6
InChI
InChI=1S/C29H30O8/c1-29-14-24(17-9-10-34-15-17)37-28(32)22(29)13-23(26-20-11-19(12-21(26)29)35-27(20)31)36-25(30)8-5-16-3-6-18(33-2)7-4-16/h3-10,15,19-24,26H,11-14H2,1-2H3/b8-5+/t19-,20+,21+,22+,23-,24-,26+,29-/m0/s1
InChIKey
NFXKFVAWBBOWIJ-WBQZIMCXSA-N
Chemical Structure
2D Structure
2D structure of Diosbulbin I
CAS: 1187951-05-8
CID: 44130233
Formula: C29H30O8
MW: 506.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.5
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass506.19406791
Monoisotopic Mass506.19406791
Topological Polar Surface Area101 Ų
Heavy Atom Count37
Formal Charge0
Complexity938
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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