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CAS 107827-77-0 5-Dodecanoylaminofluorescein molecular structure lightbox
CAS RN: 107827-77-0

5-Dodecanoylaminofluorescein

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250104 10mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS107827-77-0
  • Purity/Analytical Methods: >99.0%
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107827-77-0 / N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)dodecanamide

5-(N-Dodecanoyl)aminofluorescein | 5-(N-Dodecanoyl)aminofluoroscein | DTXSID40148298

Standard CAS: 107827-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107827-77-0
Multi CAS
No
Molecular Formula
C32H35NO6
Molecular Weight
529.600000
Exact Mass
529.246438
SMILES
CCCCCCCCCCCC(=O)NC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O
InChI
InChI=1S/C32H35NO6/c1-2-3-4-5-6-7-8-9-10-11-30(36)33-21-12-15-25-24(18-21)31(37)39-32(25)26-16-13-22(34)19-28(26)38-29-20-23(35)14-17-27(29)32/h12-20,34-35H,2-11H2,1H3,(H,33,36)
InChIKey
VJNRUQFWKRLMSL-UHFFFAOYSA-N
Synonyms
5-(N-Dodecanoyl)aminofluorescein 5-(N-Dodecanoyl)aminofluoroscein DTXSID40148298 Dodecanamide, N-(3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-5-yl)- RefChem:101823

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
148.5
TPSA
105.09

LogP / Solubility

WLOGP
7.53
MLOGP
6.66
XLogP3
7.8
Consensus LogP
7.33
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-9.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.67
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
Yes
Log Kp (skin permeation)
-0.61

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
6

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