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CAS 96597-16-9 EPS molecular structure lightbox
CAS RN: 96597-16-9

EPS

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  • Product code: starshine_CAS96597-16-9
  • Purity/Analytical Methods: >99.0%
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96597-16-9 / 6-[6-[6-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

Standard CAS: 96597-16-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96597-16-9
Multi CAS
Yes
Molecular Formula
C50H77NO38
Molecular Weight
1300.100000
Exact Mass
1299.412357
InChI
InChI=1S/C50H77NO38/c1-13-74-12-22-43(75-13)29(64)36(71)50(83-22)89-42-21(11-57)82-49(35(70)28(42)63)88-41-20(10-56)81-48(34(69)27(41)62)87-40-19(9-55)80-47(33(68)26(40)61)86-39-18(8-54)79-46(32(67)25(39)60)85-38-17(7-53)78-45(31(66)24(38)59)84-37-16(6-52)77-44(30(65)23(37)58)76-15-4-2-14(3-5-15)51(72)73/h2-5,13,16-50,52-71H,6-12H2,1H3/t13?,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-,43-,44+,45-,46-,47-,48-,49-,50-/m1/s1
InChIKey
QOGJBGFYMYQFNE-SECAJZLMSA-N

Computed Properties

Structural Parameters

Heavy atom count
89
Aromatic heavy atom count
6
Fraction Csp3
0.88
Rotatable bonds
21
H-bond acceptors
38
H-bond donors
20
Molar refractivity
270.49
TPSA
595.42

LogP / Solubility

WLOGP
-12.87
MLOGP
-11.2
XLogP3
-12.5
Consensus LogP
-12.19
Log S (ESOL)
1.55
Class (ESOL)
Highly soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.05
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)
-19.79

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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