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CAS 42719-32-4 pedunculoside molecular structure lightbox
CAS RN: 42719-32-4

pedunculoside

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250723 100mg In stock Shanghai Inquiry
Batchno.20251228 10mg In stock Shanghai Inquiry
Batchno.20260626 250mg In stock Shanghai Inquiry
Batchno.20251012 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS42719-32-4
  • Purity/Analytical Methods: >99.0%
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42719-32-4 / [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 42719-32-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42719-32-4
Multi CAS
Yes
Molecular Formula
C36H58O10
Molecular Weight
650.800000
Exact Mass
650.402998
InChI
InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3
InChIKey
LARPFJIXBULVPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.92
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
7
Molar refractivity
167.71
TPSA
177.14

LogP / Solubility

WLOGP
2.44
MLOGP
2.2
XLogP3
3.5
Consensus LogP
2.71
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
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)
-4.96

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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