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Cucurbitacin B

CAT: 1299-RM-C212002-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C212002-03Size:50 mg
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CAS Number
6199-67-3
Synonyms
19-Nor-9beta,10alpha-lanosta-5,23-diene-3,11,22-trione, 2beta,16alpha,20,25-tetrahydroxy-9-methyl-, 25-acetate
Molecular Formula
C32H46O8
Molecular Weight
558.7
Target Alternative Name
Cucurbitacin
Product Name Synonym
19-Nor-9beta,10alpha-lanosta-5,23-diene-3,11,22-trione,2beta,16alpha,20,25-tetrahydroxy-9-methyl-,25-acetate

Chemical Information

(+)-Cucurbitacin B

Cucurbitacin B is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23; a hydroxy function at C-25 is acetylated. It is a tertiary alpha-hydroxy ketone, a cucurbitacin and a secondary alpha-hydroxy ketone. It derives from a hydride of a lanostane.

CAS Number6199-67-3
PubChem CID5281316
IUPAC Name[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Molecular FormulaC32H46O8
Molecular Weight558.7
XLogP2.6
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)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)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/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
InChIKey
IXQKXEUSCPEQRD-DKRGWESNSA-N
Chemical Structure
2D Structure
2D structure of (+)-Cucurbitacin B
CAS: 6199-67-3
CID: 5281316
Formula: C32H46O8
MW: 558.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.7
XLogP32.6
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 Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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