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CAS 150347-59-4 5(6)-(N-SUCCINIMIDYLOXYCARBONYL)-3′,6′,O,O’-DIACETYLFLUORESCEIN molecular structure lightbox
CAS RN: 150347-59-4

5(6)-(N-SUCCINIMIDYLOXYCARBONYL)-3′,6′,O,O’-DIACETYLFLUORESCEIN

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6 package records6 with current stock2 grade groups
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  • Product code: starshine_CAS150347-59-4
  • Purity/Analytical Methods: >99.0%
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150347-59-4 / (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;(2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate

Standard CAS: 150347-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150347-59-4
Multi CAS
No
Molecular Formula
C58H38N2O22
Molecular Weight
1114.900000
Exact Mass
1114.191621
SMILES
CC(=O)OC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)ON5C(=O)CCC5=O)C(=O)O3)C6=C(O2)C=C(C=C6)OC(=O)C.CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC(=C5)C(=O)ON6C(=O)CCC6=O)C(=O)O3
InChI
InChI=1S/2C29H19NO11/c1-14(31)37-17-4-7-21-23(12-17)39-24-13-18(38-15(2)32)5-8-22(24)29(21)20-6-3-16(11-19(20)28(36)40-29)27(35)41-30-25(33)9-10-26(30)34;1-14(31)37-17-4-7-20-23(12-17)39-24-13-18(38-15(2)32)5-8-21(24)29(20)22-11-16(3-6-19(22)28(36)40-29)27(35)41-30-25(33)9-10-26(30)34/h2*3-8,11-13H,9-10H2,1-2H3
InChIKey
LZFDYQHOQDFMOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
82
Aromatic heavy atom count
36
Fraction Csp3
0.17
Rotatable bonds
8
H-bond acceptors
22
Molar refractivity
267.64
TPSA
303.62

LogP / Solubility

WLOGP
6.65
MLOGP
5.96
XLogP3
6.65
Consensus LogP
6.42
Log S (ESOL)
-10.74
Class (ESOL)
Insoluble
Log S (Ali)
-13.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.39
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
Yes
Log Kp (skin permeation)
-4.8

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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