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CAS 17406-45-0 Tomatine from Tomato molecular structure lightbox
CAS RN: 17406-45-0

Tomatine from Tomato

Product Availability

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14 package records12 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260601 100mg Out of stock Inquiry
Batchno.20260222 10mg In stock Inquiry
Batchno.20260419 25mg In stock Inquiry
Batchno.20260407 2mg In stock Inquiry
Batchno.20250318 50mg In stock Inquiry
Batchno.20251215 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250112 10mg / 50mg / 100mg Confirm by inquiry Shanghai, Chongqing Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251003 100mg In stock Shanghai Inquiry
Batchno.20260601 10mg In stock Shanghai Inquiry
Batchno.20250317 1mg In stock Shanghai Inquiry
Batchno.20260316 25mg In stock Shanghai Inquiry
Batchno.20250712 25mg Out of stock 5-7 business days Inquiry
Batchno.20260604 50mg In stock Shanghai Inquiry
Batchno.20260101 5mg In stock Shanghai Inquiry
  • Product code: SSC-076389
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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: 0.1g
  • Available purity: ≥98%
  • 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 17406-45-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Hong Kong Inquiry

17406-45-0 / (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 17406-45-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
17406-45-0
Multi CAS
No
Molecular Formula
C50H83NO21
Molecular Weight
1034.200000
Exact Mass
1033.545759
SMILES
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1
InChI
InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1
InChIKey
REJLGAUYTKNVJM-SGXCCWNXSA-N

Physical Properties

Melting Point
263-268 °C
Physical Description
White solid; [HSDB] Faintly beige powder
Appearance
NEEDLES FROM METHANOL WHITE CRYSTALS
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
72
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
22
H-bond donors
13
Molar refractivity
244.3
TPSA
337.86

LogP / Solubility

WLOGP
-2.7
MLOGP
-2.27
XLogP3
-0.7
Consensus LogP
-1.89
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.46
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)
-10.94

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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