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CAS 20768-11-0 LACTODIFUCOTETRAOSE molecular structure lightbox
CAS RN: 20768-11-0

LACTODIFUCOTETRAOSE

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251227 1mg In stock Shanghai Inquiry
Batchno.20251121 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS20768-11-0
  • Purity/Analytical Methods: >99.0%
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20768-11-0 / (2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5,6-trihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal

Standard CAS: 20768-11-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20768-11-0
Multi CAS
No
Molecular Formula
C24H42O19
Molecular Weight
634.600000
Exact Mass
634.232029
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C24H42O19/c1-6-11(30)14(33)17(36)22(38-6)41-19(8(28)3-25)20(9(29)4-26)42-24-21(16(35)13(32)10(5-27)40-24)43-23-18(37)15(34)12(31)7(2)39-23/h3,6-24,26-37H,4-5H2,1-2H3/t6-,7-,8-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18-,19+,20+,21+,22-,23-,24-/m0/s1
InChIKey
PHTLVJCCHOJNKP-QBWXSXSCSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.96
Rotatable bonds
12
H-bond acceptors
19
H-bond donors
12
Molar refractivity
132.25
TPSA
315.21

LogP / Solubility

WLOGP
-7.85
MLOGP
-6.86
XLogP3
-7.2
Consensus LogP
-7.3
Log S (ESOL)
1.96
Class (ESOL)
Highly soluble
Log S (Ali)
0.9
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.29
Class (SILICOS-IT)
Highly 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)
-12.17

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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