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Cucurbitacin E 10mM * 1mL in DMSO

CAT: 0628-A14666-10mM-DSize: 10 mM x 1mL in DMSODry Ice: NoHazardous: No
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CAT#:0628-A14666-10mM-DSize:10 mM x 1mL in DMSO
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CAS Number
18444-66-1

Chemical Information

Cucurbitacin E

Cucurbitacin E is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23. It is a tertiary alpha-hydroxy ketone and a cucurbitacin.

CAS Number18444-66-1
PubChem CID5281319
IUPAC Name[(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Molecular FormulaC32H44O8
Molecular Weight556.7
XLogP3.2
Topological Polar Surface Area138
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity1270
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O
InChI
InChI=1S/C32H44O8/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/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
InChIKey
NDYMQXYDSVBNLL-MUYMLXPFSA-N
Chemical Structure
2D Structure
2D structure of Cucurbitacin E
CAS: 18444-66-1
CID: 5281319
Formula: C32H44O8
MW: 556.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.7
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass556.30361836
Monoisotopic Mass556.30361836
Topological Polar Surface Area138 Ų
Heavy Atom Count40
Formal Charge0
Complexity1270
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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