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CAS 93772-68-0 14-Benzoyl-8-O-methylaconine molecular structure lightbox
CAS RN: 93772-68-0

14-Benzoyl-8-O-methylaconine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250913 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS93772-68-0
  • Purity/Analytical Methods: >99.0%
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93772-68-0 / [(1S,2R,3R,4R,5S,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Standard CAS: 93772-68-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93772-68-0
Multi CAS
Yes
Molecular Formula
C33H47NO10
Molecular Weight
617.700000
Exact Mass
617.319997
InChI
InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)19(35)13-20(40-3)32-18-14-31(38)27(44-29(37)17-11-9-8-10-12-17)21(18)33(43-6,26(36)28(31)42-5)22(25(32)34)23(41-4)24(30)32/h8-12,18-28,35-36,38H,7,13-16H2,1-6H3/t18-,19-,20+,21-,22-,23+,24-,25-,26+,27-,28+,30+,31+,32+,33-/m1/s1
InChIKey
VEMVATSAPLNYSX-OMKGQGRNSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
3
Molar refractivity
155.71
TPSA
136.38

LogP / Solubility

WLOGP
0.73
MLOGP
0.69
XLogP3
0.2
Consensus LogP
0.54
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
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)
-5.97

Drug-likeness / Medicinal Chemistry

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

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