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CAS 137407-62-6 4-SULFOCALIX[8]ARENE molecular structure lightbox
CAS RN: 137407-62-6

4-SULFOCALIX[8]ARENE

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  • Product code: starshine_CAS137407-62-6
  • Purity/Analytical Methods: >99.0%
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137407-62-6 / 49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid

Standard CAS: 137407-62-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137407-62-6
Multi CAS
No
Molecular Formula
C56H48O32S8
Molecular Weight
1489.500000
Exact Mass
1487.989439
SMILES
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C(=CC(=C7)S(=O)(=O)O)CC8=C(C(=CC(=C8)S(=O)(=O)O)CC9=C(C1=CC(=C9)S(=O)(=O)O)O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C56H48O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-24,57-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
InChIKey
KCEGJGDGMRAJEP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
96
Aromatic heavy atom count
48
Fraction Csp3
0.14
Rotatable bonds
8
H-bond acceptors
24
H-bond donors
16
Molar refractivity
325.82
TPSA
596.8

LogP / Solubility

WLOGP
4.34
MLOGP
3.98
XLogP3
2.5
Consensus LogP
3.61
Log S (ESOL)
-11.65
Class (ESOL)
Insoluble
Log S (Ali)
-14.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-8.72

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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