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CAS 657395-98-7 Fmoc-L-Thr(β-D-Lac(Ac)7)-OH molecular structure lightbox
CAS RN: 657395-98-7

Fmoc-L-Thr(β-D-Lac(Ac)7)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251128 50mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS657395-98-7
  • Purity/Analytical Methods: >99.0%
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657395-98-7 / 3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

Standard CAS: 657395-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
657395-98-7
Multi CAS
No
Molecular Formula
C45H53NO22
Molecular Weight
959.900000
Exact Mass
959.305922
InChI
InChI=1S/C45H53NO22/c1-20(35(42(54)55)46-45(56)59-17-32-30-15-11-9-13-28(30)29-14-10-12-16-31(29)32)60-43-40(64-26(7)52)39(63-25(6)51)37(34(66-43)19-58-22(3)48)68-44-41(65-27(8)53)38(62-24(5)50)36(61-23(4)49)33(67-44)18-57-21(2)47/h9-16,20,32-41,43-44H,17-19H2,1-8H3,(H,46,56)(H,54,55)
InChIKey
OWMZHUQIGVVXJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
18
H-bond acceptors
21
H-bond donors
2
Molar refractivity
223.41
TPSA
296.65

LogP / Solubility

WLOGP
2
MLOGP
1.85
XLogP3
2.2
Consensus LogP
2.02
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.15

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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