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CAS 872729-34-5 3-Methoxyoxohernandaline molecular structure lightbox
CAS RN: 872729-34-5

3-Methoxyoxohernandaline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260330 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS872729-34-5
  • Purity/Analytical Methods: >99.0%
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872729-34-5 / 4,5-dimethoxy-2-[(4,14,15,16-tetramethoxy-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-5-yl)oxy]benzaldehyde

Standard CAS: 872729-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
872729-34-5
Multi CAS
No
Molecular Formula
C29H25NO9
Molecular Weight
531.500000
Exact Mass
531.152931
InChI
InChI=1S/C29H25NO9/c1-33-19-9-14(13-31)18(12-21(19)35-3)39-22-11-17-16(10-20(22)34-2)24-23-15(7-8-30-25(23)26(17)32)27(36-4)29(38-6)28(24)37-5/h7-13H,1-6H3
InChIKey
OULKCFNJYHCFPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
22
Fraction Csp3
0.21
Rotatable bonds
9
H-bond acceptors
10
Molar refractivity
141.83
TPSA
111.64

LogP / Solubility

WLOGP
5.1
MLOGP
4.53
XLogP3
4.4
Consensus LogP
4.68
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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