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CAS 9012-09-3 CELLULOSE TRIACETATE molecular structure lightbox
CAS RN: 9012-09-3

CELLULOSE TRIACETATE

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250402 100g Out of stock Inquiry
Batchno.20250701 500g In stock Inquiry
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Batchno.20250421 100g In stock Shanghai Inquiry
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  • Product code: starshine_CAS9012-09-3
  • Purity/Analytical Methods: >99.0%
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9012-09-3 / [4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate

Standard CAS: 9012-09-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
9012-09-3
Multi CAS
Yes
Molecular Formula
C40H54O27
Molecular Weight
966.800000
Exact Mass
966.285246
InChI
InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3
InChIKey
NNLVGZFZQQXQNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Fraction Csp3
0.72
Rotatable bonds
18
H-bond acceptors
27
Molar refractivity
206.27
TPSA
335.45

LogP / Solubility

WLOGP
-1.29
MLOGP
-1.05
XLogP3
-1.1
Consensus LogP
-1.15
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.54

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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