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CAS 154287-55-5 2′-cinnamoyl-3′-benzoyl-(2-O-α-glucosyl)-Sucrose molecular structure lightbox
CAS RN: 154287-55-5

2′-cinnamoyl-3′-benzoyl-(2-O-α-glucosyl)-Sucrose

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250507 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS154287-55-5
  • Purity/Analytical Methods: >99.0%
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154287-55-5 / [(2R,3R,4S,5S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

Standard CAS: 154287-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154287-55-5
Multi CAS
No
Molecular Formula
C34H42O18
Molecular Weight
738.700000
Exact Mass
738.237114
SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC[C@]2([C@@H]([C@H]([C@@H](O2)CO)O)OC(=O)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O
InChI
InChI=1S/C34H42O18/c35-13-19-23(39)26(42)28(44)32(47-19)49-29-27(43)24(40)20(14-36)48-33(29)52-34(16-46-22(38)12-11-17-7-3-1-4-8-17)30(25(41)21(15-37)51-34)50-31(45)18-9-5-2-6-10-18/h1-12,19-21,23-30,32-33,35-37,39-44H,13-16H2/b12-11+/t19-,20+,21-,23-,24+,25-,26+,27-,28-,29+,30+,32+,33-,34+/m0/s1
InChIKey
DROBWYUEFJGJMJ-QPPCJNJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
13
H-bond acceptors
18
H-bond donors
9
Molar refractivity
170.26
TPSA
280.82

LogP / Solubility

WLOGP
-3.44
MLOGP
-2.96
XLogP3
-1.1
Consensus LogP
-2.5
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-9.67

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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