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CAS 63238-67-5 benzoylmesaconine molecular structure lightbox
CAS RN: 63238-67-5

benzoylmesaconine

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250305 100mg In stock Shanghai Inquiry
Batchno.20260406 250mg Out of stock Inquiry
Batchno.20260522 25mg In stock Shanghai Inquiry
Batchno.20251001 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS63238-67-5
  • Purity/Analytical Methods: >99.0%
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63238-67-5 / [(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Standard CAS: 63238-67-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63238-67-5
Multi CAS
Yes
Molecular Formula
C31H43NO10
Molecular Weight
589.700000
Exact Mass
589.288697
InChI
InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
InChIKey
PULWZCUZNRVAHT-IJNXHYLPSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
4
Molar refractivity
146.3
TPSA
147.38

LogP / Solubility

WLOGP
-0.31
MLOGP
-0.23
XLogP3
-0.7
Consensus LogP
-0.41
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

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)
-6.54

Drug-likeness / Medicinal Chemistry

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

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