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CAS 957494-34-7 [6-(1,4-Dioxoamyl)]Hexakis(6-succinyl)cyclo(1,4-alpha-D-altroheptaose) molecular structure lightbox
CAS RN: 957494-34-7

[6-(1,4-Dioxoamyl)]Hexakis(6-succinyl)cyclo(1,4-alpha-D-altroheptaose)

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4 package records3 with current stock2 grade groups
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Batchno.20250306 1g Out of stock 8-10 business days Inquiry
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Batchno.20250521 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS957494-34-7
  • Purity/Analytical Methods: >99.0%
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957494-34-7 / 4-oxo-4-[[10,15,20,25,30-pentakis(3-carboxypropanoyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-35-(4-oxopentanoyloxymethyl)-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]butanoic acid

Standard CAS: 957494-34-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
957494-34-7
Multi CAS
Yes
Molecular Formula
C71H100O55
Molecular Weight
1833.500000
Exact Mass
1832.502807
InChI
InChI=1S/C71H100O55/c1-23(72)2-9-37(85)106-16-24-58-44(92)51(99)65(113-24)121-59-25(17-107-38(86)10-3-31(73)74)115-67(53(101)46(59)94)123-61-27(19-109-40(88)12-5-33(77)78)117-69(55(103)48(61)96)125-63-29(21-111-42(90)14-7-35(81)82)119-71(57(105)50(63)98)126-64-30(22-112-43(91)15-8-36(83)84)118-70(56(104)49(64)97)124-62-28(20-110-41(89)13-6-34(79)80)116-68(54(102)47(62)95)122-60-26(18-108-39(87)11-4-32(75)76)114-66(120-58)52(100)45(60)93/h24-30,44-71,92-105H,2-22H2,1H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t24-,25-,26-,27-,28-,29-,30-,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-,71-/m1/s1
InChIKey
DIRLEDPEXJLCIL-JCWBWLHSSA-N

Computed Properties

Structural Parameters

Heavy atom count
126
Fraction Csp3
0.8
Rotatable bonds
35
H-bond acceptors
49
H-bond donors
20
Molar refractivity
376.68
TPSA
837.41

LogP / Solubility

WLOGP
-11.82
MLOGP
-10.2
XLogP3
-14.8
Consensus LogP
-12.27
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.97
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)
-22.29

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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