CAS RN: 138777-25-0
5-Dodecanoylaminofloresceindi-b-D-galactopyranoside
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS138777-25-0
- Purity/Analytical Methods: >99.0%
138777-25-0 / N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]dodecanamide
Basic Information
CAS
138777-25-0
Multi CAS
No
Molecular Formula
C44H55NO16
Molecular Weight
853.900000
Exact Mass
853.352085
SMILES
CCCCCCCCCCCC(=O)NC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)OC6=C3C=CC(=C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)OC2=O
InChI
InChI=1S/C44H55NO16/c1-2-3-4-5-6-7-8-9-10-11-34(48)45-23-12-15-27-26(18-23)41(55)61-44(27)28-16-13-24(56-42-39(53)37(51)35(49)32(21-46)59-42)19-30(28)58-31-20-25(14-17-29(31)44)57-43-40(54)38(52)36(50)33(22-47)60-43/h12-20,32-33,35-40,42-43,46-47,49-54H,2-11,21-22H2,1H3,(H,45,48)/t32-,33-,35+,36+,37+,38+,39-,40-,42-,43-/m1/s1
InChIKey
SLIWIQKBDGZFQR-PIVCGYGYSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
18
Fraction Csp3
0.55
Rotatable bonds
17
H-bond acceptors
16
H-bond donors
9
Molar refractivity
213.96
TPSA
263.39
LogP / Solubility
WLOGP
2.47
MLOGP
2.25
XLogP3
4.2
Consensus LogP
2.97
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.3
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.17
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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![CAS 138871-56-4 (2S)-2-[[[(1,1-DIMETHYLETHYL)DIPHENYLSILYL]OXY]METHYL]-5-OXO-1-PYRROLIDINECARBOXYLATE-1,1-DIMETHYLETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/138871-56-4.gif)
