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CAS 1589488-34-5 Wedelobatin A molecular structure lightbox
CAS RN: 1589488-34-5

Wedelobatin A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260320 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1589488-34-5
  • Purity/Analytical Methods: >99.0%
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1589488-34-5 / [(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Standard CAS: 1589488-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1589488-34-5
Multi CAS
No
Molecular Formula
C30H46O3
Molecular Weight
454.700000
Exact Mass
454.344695
SMILES
CC1=C[C@@H]([C@H](C[C@@H]1O)C(C)C)OC(=O)[C@@]2(CCC[C@@]3([C@@H]2CC[C@]45[C@H]3CC[C@H](C4)C(=C)C5)C)C
InChI
InChI=1S/C30H46O3/c1-18(2)22-15-23(31)19(3)14-24(22)33-27(32)29(6)12-7-11-28(5)25(29)10-13-30-16-20(4)21(17-30)8-9-26(28)30/h14,18,21-26,31H,4,7-13,15-17H2,1-3,5-6H3
InChIKey
ZTKJIDAGDGTENO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
132.4
TPSA
46.53

LogP / Solubility

WLOGP
6.85
MLOGP
6.06
XLogP3
7.2
Consensus LogP
6.7
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-8.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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