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CAS 17817-20-8 FDG molecular structure lightbox
CAS RN: 17817-20-8

FDG

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260105 1mg In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20250531 25mg In stock Shanghai Inquiry
Batchno.20260121 5mg In stock Shandong, Guangdong Inquiry
  • Product code: starshine_CAS17817-20-8
  • Purity/Analytical Methods: >99.0%
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17817-20-8 / 3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one

Standard CAS: 17817-20-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17817-20-8
Multi CAS
No
Molecular Formula
C32H32O15
Molecular Weight
656.600000
Exact Mass
656.174120
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=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
InChI
InChI=1S/C32H32O15/c33-11-21-23(35)25(37)27(39)30(45-21)42-13-5-7-17-19(9-13)44-20-10-14(43-31-28(40)26(38)24(36)22(12-34)46-31)6-8-18(20)32(17)16-4-2-1-3-15(16)29(41)47-32/h1-10,21-28,30-31,33-40H,11-12H2/t21-,22-,23+,24+,25+,26+,27-,28-,30-,31-/m1/s1
InChIKey
ZTOBILYWTYHOJB-WBCGDKOGSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
8
Molar refractivity
153.49
TPSA
234.29

LogP / Solubility

WLOGP
-1.39
MLOGP
-1.17
XLogP3
-0.2
Consensus LogP
-0.92
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-7.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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