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CAS 1345980-40-6 N-[2-[(Acetyloxy)methoxy]-2-oxoethyl]-N-[2-[2-[5-[6-[(acetyloxy)methoxy]-3-oxo-3H-xanthen-9-yl]-2-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]phenoxy]ethoxy]phenyl]glycine (acetyloxy)methyl ester molecular structure lightbox
CAS RN: 1345980-40-6

N-[2-[(Acetyloxy)methoxy]-2-oxoethyl]-N-[2-[2-[5-[6-[(acetyloxy)methoxy]-3-oxo-3H-xanthen-9-yl]-2-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]phenoxy]ethoxy]phenyl]glycine (acetyloxy)methyl ester

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  • Product code: starshine_CAS1345980-40-6
  • Purity/Analytical Methods: >99.0%
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1345980-40-6 / acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate

Standard CAS: 1345980-40-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1345980-40-6
Multi CAS
No
Molecular Formula
C50H50N2O23
Molecular Weight
1046.900000
Exact Mass
1046.280436
SMILES
CC(=O)OCOC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)C4=CC(=C(C=C4)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC5=CC=CC=C5N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
InChI
InChI=1S/C50H50N2O23/c1-30(53)65-25-70-37-12-14-39-44(20-37)75-43-19-36(58)11-13-38(43)50(39)35-10-15-41(52(23-48(61)73-28-68-33(4)56)24-49(62)74-29-69-34(5)57)45(18-35)64-17-16-63-42-9-7-6-8-40(42)51(21-46(59)71-26-66-31(2)54)22-47(60)72-27-67-32(3)55/h6-15,18-20H,16-17,21-29H2,1-5H3
InChIKey
BKYHTWFRZPRHNM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
75
Aromatic heavy atom count
26
Fraction Csp3
0.32
Rotatable bonds
27
H-bond acceptors
25
Molar refractivity
254.56
TPSA
301.08

LogP / Solubility

WLOGP
3.79
MLOGP
3.44
XLogP3
4.7
Consensus LogP
3.98
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-10.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.85
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)
-6.42

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
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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