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CAS 14937-32-7 1,2,3,4,6-PENTA-O-GALLOYL-BETA-D-GLUCOPYRANOSE molecular structure lightbox
CAS RN: 14937-32-7

1,2,3,4,6-PENTA-O-GALLOYL-BETA-D-GLUCOPYRANOSE

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7 package records7 with current stock2 grade groups
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Batchno.20260125 5mg In stock Shanghai, Guangdong, Hebei Inquiry
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Batchno.20260526 1g In stock Shanghai Inquiry
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  • Product code: starshine_CAS14937-32-7
  • Purity/Analytical Methods: >99.0%
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14937-32-7 / [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Standard CAS: 14937-32-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14937-32-7
Multi CAS
No
Molecular Formula
C41H32O26
Molecular Weight
940.700000
Exact Mass
940.118181
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
InChI
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
InChIKey
QJYNZEYHSMRWBK-NIKIMHBISA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
30
Fraction Csp3
0.15
Rotatable bonds
11
H-bond acceptors
26
H-bond donors
15
Molar refractivity
209.15
TPSA
444.18

LogP / Solubility

WLOGP
1.69
MLOGP
1.57
XLogP3
3.6
Consensus LogP
2.29
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
Class (SILICOS-IT)
Insoluble

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)
-7.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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