CAS RN: 6040-19-3
Cucurbitacin A
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS6040-19-3
- Purity/Analytical Methods: >99.0%
6040-19-3 / [(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-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
Basic Information
CAS
6040-19-3
Multi CAS
Yes
Molecular Formula
C32H46O9
Molecular Weight
574.700000
Exact Mass
574.314183
InChI
InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
InChIKey
IHTCCHVMPGDDSL-IVNGUWCNSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
149.18
TPSA
158.43
LogP / Solubility
WLOGP
2.47
MLOGP
2.22
XLogP3
2
Consensus LogP
2.23
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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