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CAS 18483-17-5 1,3,6-TRI-O-GALLOYL-B-D-GLUCOSE molecular structure lightbox
CAS RN: 18483-17-5

1,3,6-TRI-O-GALLOYL-B-D-GLUCOSE

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251123 1mg / 5mg / 10mg Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251014 10mg In stock Shanghai Inquiry
Batchno.20260605 1mg In stock Shanghai Inquiry
Batchno.20260513 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS18483-17-5
  • Purity/Analytical Methods: >99.0%
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18483-17-5 / [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Standard CAS: 18483-17-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18483-17-5
Multi CAS
No
Molecular Formula
C27H24O18
Molecular Weight
636.500000
Exact Mass
636.096264
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)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
InChI
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1
InChIKey
RNKMOGIPOMVCHO-SJMVAQJGSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
18
H-bond donors
11
Molar refractivity
139.89
TPSA
310.66

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.19
XLogP3
0.4
Consensus LogP
-0.02
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly 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)
-6.8

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
7

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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