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CAS 25541-09-7 LACTO-N-FUCOPENTAOSE III molecular structure lightbox
CAS RN: 25541-09-7

LACTO-N-FUCOPENTAOSE III

  • Product code: SSC-121604
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.001g, 0.01g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 25541-09-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.001g ≥95% 0 Out of Stock Shenzhen Inquiry
0.01g ≥95% 0 Out of Stock Beijing Inquiry

25541-09-7 / N-[2-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide

Standard CAS: 25541-09-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25541-09-7
Multi CAS
No
Molecular Formula
C32H55NO25
Molecular Weight
853.800000
Exact Mass
853.306316
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(OC(C4O)OC(C(CO)O)C(C(C=O)O)O)CO)O)NC(=O)C)O)O)O
InChI
InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)
InChIKey
WMYQZGAEYLPOSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.94
Rotatable bonds
17
H-bond acceptors
25
H-bond donors
16
Molar refractivity
177.9
TPSA
423.46

LogP / Solubility

WLOGP
-10.91
MLOGP
-9.52
XLogP3
-9.9
Consensus LogP
-10.11
Log S (ESOL)
2.86
Class (ESOL)
Highly soluble
Log S (Ali)
1.32
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.81
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)
-15.67

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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