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CAS 13526-09-5 1,2,3,4,6-PENTA-O-BENZOYL-BETA-D-MANNOPYRANOSE molecular structure lightbox
CAS RN: 13526-09-5

1,2,3,4,6-PENTA-O-BENZOYL-BETA-D-MANNOPYRANOSE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251208 50mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13526-09-5
  • Purity/Analytical Methods: >99.0%
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13526-09-5 / [(2R,3R,4S,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate

Standard CAS: 13526-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13526-09-5
Multi CAS
No
Molecular Formula
C41H32O11
Molecular Weight
700.700000
Exact Mass
700.194462
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C41H32O11/c42-36(27-16-6-1-7-17-27)47-26-32-33(49-37(43)28-18-8-2-9-19-28)34(50-38(44)29-20-10-3-11-21-29)35(51-39(45)30-22-12-4-13-23-30)41(48-32)52-40(46)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2/t32-,33-,34+,35+,41+/m1/s1
InChIKey
JJNMLNFZFGSWQR-ZEHPTFAOSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
30
Fraction Csp3
0.15
Rotatable bonds
11
H-bond acceptors
11
Molar refractivity
184.18
TPSA
140.73

LogP / Solubility

WLOGP
6.1
MLOGP
5.43
XLogP3
8.9
Consensus LogP
6.81
Log S (ESOL)
-7.73
Class (ESOL)
Insoluble
Log S (Ali)
-9.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.66

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
8

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