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CAS 18444-66-1 Cucurbitacin E molecular structure lightbox
CAS RN: 18444-66-1

Cucurbitacin E

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5 package records4 with current stock2 grade groups
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Batchno.20250427 1mg / 5mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS18444-66-1
  • Purity/Analytical Methods: >99.0%
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18444-66-1 / [(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

Standard CAS: 18444-66-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18444-66-1
Multi CAS
No
Molecular Formula
C32H44O8
Molecular Weight
556.700000
Exact Mass
556.303618
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

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
3
Molar refractivity
147.85
TPSA
138.2

LogP / Solubility

WLOGP
4.19
MLOGP
3.73
XLogP3
3.2
Consensus LogP
3.71
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
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
Yes
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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