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CAS 148245-77-6 1”-O-β-D-glucosylformoside molecular structure lightbox
CAS RN: 148245-77-6

1”-O-β-D-glucosylformoside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251116 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS148245-77-6
  • Purity/Analytical Methods: >99.0%
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148245-77-6 / methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Standard CAS: 148245-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148245-77-6
Multi CAS
No
Molecular Formula
C31H42O17
Molecular Weight
686.700000
Exact Mass
686.242200
SMILES
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC3=CC=C(C=C3)CCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)13-44-29(16)48-31-27(40)25(38)23(36)20(12-33)47-31)10-21(34)45-15-6-4-14(5-7-15)8-9-43-30-26(39)24(37)22(35)19(11-32)46-30/h3-7,13,17,19-20,22-27,29-33,35-40H,8-12H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
InChIKey
YZKWKMFJOBZHGV-DTYPFZMBSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
12
H-bond acceptors
17
H-bond donors
8
Molar refractivity
157.19
TPSA
260.59

LogP / Solubility

WLOGP
-2.87
MLOGP
-2.46
XLogP3
-2.2
Consensus LogP
-2.51
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-8.94

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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