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CAS 180839-60-5 Hexakis-(6-Mercapto-6-deoxy)-α-Cyclodextrin molecular structure lightbox
CAS RN: 180839-60-5

Hexakis-(6-Mercapto-6-deoxy)-α-Cyclodextrin

Product Availability

Choose a grade to view its available package options.

4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260402 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251016 100mg Out of stock Inquiry
Batchno.20250309 1g In stock Shenzhen Inquiry
Batchno.20260331 250mg Out of stock Inquiry
  • Product code: SSC-082147
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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: 0.25g
  • 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 180839-60-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

180839-60-5 / (1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(sulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

Standard CAS: 180839-60-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180839-60-5
Multi CAS
No
Molecular Formula
C36H60O24S6
Molecular Weight
1069.300000
Exact Mass
1068.179880
SMILES
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CS)CS)CS)CS)CS)O)O)S
InChI
InChI=1S/C36H60O24S6/c37-13-19(43)31-49-7(1-61)25(13)55-32-20(44)14(38)27(9(3-63)50-32)57-34-22(46)16(40)29(11(5-65)52-34)59-36-24(48)18(42)30(12(6-66)54-36)60-35-23(47)17(41)28(10(4-64)53-35)58-33-21(45)15(39)26(56-31)8(2-62)51-33/h7-48,61-66H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
InChIKey
HJTFXNLRBHAIHN-RWMJIURBSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
30
H-bond donors
18
Molar refractivity
236.4
TPSA
353.52

LogP / Solubility

WLOGP
-7.43
MLOGP
-6.43
XLogP3
-7
Consensus LogP
-6.95
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.16
Class (SILICOS-IT)
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)
-14.52

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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