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CAS 34291-22-0 Chikusetsusaponin V methyl ester molecular structure lightbox
CAS RN: 34291-22-0

Chikusetsusaponin V methyl ester

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Batchno.20250515 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS34291-22-0
  • Purity/Analytical Methods: >99.0%
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34291-22-0 / methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

Standard CAS: 34291-22-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34291-22-0
Multi CAS
Yes
Molecular Formula
C49H78O19
Molecular Weight
971.100000
Exact Mass
970.513730
InChI
InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-36(59)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-38(34(57)33(56)37(66-42)39(60)62-8)67-40-35(58)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,50-59H,10-21H2,1-8H3
InChIKey
PYRYQDQZMLGNFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
19
H-bond donors
10
Molar refractivity
235.1
TPSA
301.05

LogP / Solubility

WLOGP
0.32
MLOGP
0.38
XLogP3
3.1
Consensus LogP
1.27
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
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)
-8.42

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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