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3-epi-Isocucurbitacin B

CAT: 1410-M21912-01Size: 1 EachDry Ice: NoHazardous: No
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Description
3-epi-Isocucurbitacin B.
CAS Number
89647-62-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
558.7
Molecular Formula
C32H46O8
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

[(E)-6-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] acetate

3-Epi-Isocucurbitacin B has been reported in Trichosanthes cucumeroides, Bryonia cretica, and Ipomopsis aggregata with data available.

CAS Number89647-62-1
PubChem CID5477826
IUPAC Name[(E)-6-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Molecular FormulaC32H46O8
Molecular Weight558.7
XLogP2.5
Topological Polar Surface Area138
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity1210
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O
InChI
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+
InChIKey
WTBZNVRBNJWSPF-OUKQBFOZSA-N
Chemical Structure
2D Structure
2D structure of [(E)-6-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] acetate
CAS: 89647-62-1
CID: 5477826
Formula: C32H46O8
MW: 558.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.7
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass558.31926842
Monoisotopic Mass558.31926842
Topological Polar Surface Area138 Ų
Heavy Atom Count40
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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