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CAS 80787-51-5 3-Acetylyunaconitine molecular structure lightbox
CAS RN: 80787-51-5

3-Acetylyunaconitine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS80787-51-5
  • Purity/Analytical Methods: >99.0%
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80787-51-5 / [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Standard CAS: 80787-51-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80787-51-5
Multi CAS
Yes
Molecular Formula
C37H51NO12
Molecular Weight
701.800000
Exact Mass
701.341126
InChI
InChI=1S/C37H51NO12/c1-9-38-17-34(18-43-4)24(48-19(2)39)14-25(45-6)37-23-15-35(42)26(46-7)16-36(50-20(3)40,28(31(37)38)29(47-8)30(34)37)27(23)32(35)49-33(41)21-10-12-22(44-5)13-11-21/h10-13,23-32,42H,9,14-18H2,1-8H3/t23-,24-,25+,26+,27-,28?,29+,30-,31-,32-,34+,35+,36-,37+/m1/s1
InChIKey
QXHJUYOYZPRGCF-AXVVCPPBSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
11
H-bond acceptors
13
H-bond donors
1
Molar refractivity
175.18
TPSA
148.52

LogP / Solubility

WLOGP
2.26
MLOGP
2.05
XLogP3
1.8
Consensus LogP
2.04
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.4

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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