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CAS 197587-31-8 HEPTAKIS(6-O-SULFO)-(BETA)-CYCLODEXTRIN molecular structure lightbox
CAS RN: 197587-31-8

HEPTAKIS(6-O-SULFO)-(BETA)-CYCLODEXTRIN

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250603 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS197587-31-8
  • Purity/Analytical Methods: >99.0%
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197587-31-8 / heptasodium;[(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(sulfonatooxymethyl)-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]methyl sulfate

Standard CAS: 197587-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197587-31-8
Multi CAS
No
Molecular Formula
C42H63Na7O56S7
Molecular Weight
1849.300000
Exact Mass
1847.941079
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]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C42H70O56S7.7Na/c43-15-22(50)36-85-8(1-78-99(57,58)59)29(15)92-37-23(51)16(44)31(10(86-37)3-80-101(63,64)65)94-39-25(53)18(46)33(12(88-39)5-82-103(69,70)71)96-41-27(55)20(48)35(14(90-41)7-84-105(75,76)77)98-42-28(56)21(49)34(13(91-42)6-83-104(72,73)74)97-40-26(54)19(47)32(11(89-40)4-81-102(66,67)68)95-38-24(52)17(45)30(93-36)9(87-38)2-79-100(60,61)62;;;;;;;/h8-56H,1-7H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77);;;;;;;/q;7*+1/p-7/t8-,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-,37-,38-,39-,40-,41-,42-;;;;;;;/m1......./s1
InChIKey
TZBDYIAUDQVKGF-SRIYSEIISA-G

Computed Properties

Structural Parameters

Heavy atom count
112
Fraction Csp3
1
Rotatable bonds
21
H-bond acceptors
56
H-bond donors
14
Molar refractivity
288.38
TPSA
877.45

LogP / Solubility

WLOGP
-39.81
MLOGP
-34.84
XLogP3
-39.81
Consensus LogP
-38.15
Log S (ESOL)
15.16
Class (ESOL)
Highly soluble
Log S (Ali)
14.02
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
18.84
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)
-42.27

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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