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CAS 165133-56-2 Heptakis-O-(4-sulfobutyl)-beta-Cyclodextrin molecular structure lightbox
CAS RN: 165133-56-2

Heptakis-O-(4-sulfobutyl)-beta-Cyclodextrin

Product Availability

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251204 1g Out of stock Inquiry
Batchno.20250107 5g Out of stock Inquiry
  • Product code: SSC-072185
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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: 5g, 10g
  • 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 165133-56-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry
10g ≥98% 0 Out of Stock Shanghai Inquiry

165133-56-2 / 4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(4-sulfobutoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]butane-1-sulfonic acid

Standard CAS: 165133-56-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
165133-56-2
Multi CAS
No
Molecular Formula
C70H126O56S7
Molecular Weight
2088.200000
Exact Mass
2086.505671
SMILES
C(CCS(=O)(=O)O)COC[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]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)COCCCCS(=O)(=O)O)COCCCCS(=O)(=O)O)COCCCCS(=O)(=O)O)COCCCCS(=O)(=O)O)COCCCCS(=O)(=O)O)COCCCCS(=O)(=O)O)O)O
InChI
InChI=1S/C70H126O56S7/c71-43-50(78)64-113-36(29-106-15-1-8-22-127(85,86)87)57(43)120-65-51(79)44(72)59(38(114-65)31-108-17-3-10-24-129(91,92)93)122-67-53(81)46(74)61(40(116-67)33-110-19-5-12-26-131(97,98)99)124-69-55(83)48(76)63(42(118-69)35-112-21-7-14-28-133(103,104)105)126-70-56(84)49(77)62(41(119-70)34-111-20-6-13-27-132(100,101)102)125-68-54(82)47(75)60(39(117-68)32-109-18-4-11-25-130(94,95)96)123-66-52(80)45(73)58(121-64)37(115-66)30-107-16-2-9-23-128(88,89)90/h36-84H,1-35H2,(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1
InChIKey
DZLKUJDRGIBINH-ZMGQIDSOSA-N

Computed Properties

Structural Parameters

Heavy atom count
133
Fraction Csp3
1
Rotatable bonds
49
H-bond acceptors
49
H-bond donors
21
Molar refractivity
434.11
TPSA
857.64

LogP / Solubility

WLOGP
-10.38
MLOGP
-8.91
XLogP3
-14.1
Consensus LogP
-11.13
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-9.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.49
Class (SILICOS-IT)
Insoluble

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)
-22.83

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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