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CAS 129273-26-3 DIGOXIGENIN NHS-ESTER molecular structure lightbox
CAS RN: 129273-26-3

DIGOXIGENIN NHS-ESTER

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  • Product code: starshine_CAS129273-26-3
  • Purity/Analytical Methods: >99.0%
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129273-26-3 / (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate

Standard CAS: 129273-26-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129273-26-3
Multi CAS
No
Molecular Formula
C35H50N2O10
Molecular Weight
658.800000
Exact Mass
658.346546
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)OCC(=O)NCCCCCC(=O)ON6C(=O)CCC6=O
InChI
InChI=1S/C35H50N2O10/c1-33-13-11-23(45-20-28(39)36-15-5-3-4-6-31(42)47-37-29(40)9-10-30(37)41)17-22(33)7-8-25-26(33)18-27(38)34(2)24(12-14-35(25,34)44)21-16-32(43)46-19-21/h16,22-27,38,44H,3-15,17-20H2,1-2H3,(H,36,39)/t22-,23+,24-,25-,26+,27-,33+,34+,35?/m1/s1
InChIKey
KHNDABJZSPPYLE-MZARVJLWSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Fraction Csp3
0.8
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
3
Molar refractivity
165.51
TPSA
168.77

LogP / Solubility

WLOGP
2.88
MLOGP
2.59
XLogP3
1
Consensus LogP
2.16
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (97.6%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (97.6%): Fatal if inhaled [Danger Acute toxicity, inhalation] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501

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