ChemSpider 2D Image | MFCD07778083 | C32H46O8

MFCD07778083

  • Molecular FormulaC32H46O8
  • Average mass558.703 Da
  • Monoisotopic mass558.319275 Da
  • ChemSpider ID4444693
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(+)-Cucurbitacin B
(2b,9b,10a,16a,23E)-25-(Acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione
(2S,4R,9β,16α,23E)-2,16,20-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate [ACD/IUPAC Name]
(2S,4R,9β,16α,23E)-2,16,20-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl-acetat [German] [ACD/IUPAC Name]
(2β,9β,10α,16α,23E)-25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-19-Norlanosta-5,23-diene-3,11,22-trione
(3E,6R)-6-[(1R,2R,3aS,3bS,8S,9aR,9bR,11aR)-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate
1,2-Dihydro-a-elaterin
1,2-Dihydro-α-elaterin
19-Nor-9β,10α-lanosta-5,23-diene-3,11,22-trione, 2β,16α,20,25-tetrahydroxy-9-methyl-, 25-acetate
19-nor-9β,10α-Lanosta-5,23-diene-3,11,22-trione, 9-methyl-2β,16α,20,25-tetrahydroxy-, 25-acetate
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0115W5MABF [DBID]
C08794 [DBID]
C08797 [DBID]
NCI60_000150 [DBID]
NCI60_004184 [DBID]
NSC144154 [DBID]
NSC49451 [DBID]
NSC521775 [DBID]
UNII:0115W5MABF [DBID]
UNII-0115W5MABF [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      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. ChEBI CHEBI:3941, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3941
    • Bio Activity:

      Cucurbitacin B belongs to a class of highly oxidized tetracyclic triterpenoids; could repress cancer cell progression. MedChem Express
      Cucurbitacin B belongs to a class of highly oxidized tetracyclic triterpenoids; could repress cancer cell progression.; IC50 value:; Target: anticancer natural compound; in vitro: Cucurbitacin-B inhib ited growth and modulated expression of cell-cycle regulators in SHSY5Y cells. MedChem Express HY-N0416
      Others MedChem Express HY-N0416

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 699.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.0±6.0 kJ/mol
Flash Point: 218.8±25.0 °C
Index of Refraction: 1.568
Molar Refractivity: 148.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 132.03
ACD/KOC (pH 5.5): 1147.04
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 132.03
ACD/KOC (pH 7.4): 1147.03
Polar Surface Area: 138 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 453.3±5.0 cm3

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