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CAS 1678540-23-2 Ethyl (11bR)-4-Amino-2,6-bis(3,5-di-tert-butylphenyl)-4,5-dihydro-3H-cyclohepta[1,2-a:7,6-a’]dinaphthalene-4-carboxylate molecular structure lightbox
CAS RN: 1678540-23-2

Ethyl (11bR)-4-Amino-2,6-bis(3,5-di-tert-butylphenyl)-4,5-dihydro-3H-cyclohepta[1,2-a:7,6-a’]dinaphthalene-4-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251008 50mg Out of stock 8-10 business days Inquiry
  • Product code: ICTE1267
  • Purity/Analytical Methods: >97.0%(HPLC)
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1678540-23-2 / ethyl 13-amino-10,16-bis(3,5-ditert-butylphenyl)pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate

Standard CAS: 1678540-23-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1678540-23-2
Multi CAS
No
Molecular Formula
C54H63NO2
Molecular Weight
758.100000
Exact Mass
757.485880
SMILES
CCOC(=O)C1(CC2=C(C3=CC=CC=C3C=C2C4=CC(=CC(=C4)C(C)(C)C)C(C)(C)C)C5=C(C1)C(=CC6=CC=CC=C65)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)N
InChI
InChI=1S/C54H63NO2/c1-14-57-49(56)54(55)31-45-43(35-23-37(50(2,3)4)29-38(24-35)51(5,6)7)27-33-19-15-17-21-41(33)47(45)48-42-22-18-16-20-34(42)28-44(46(48)32-54)36-25-39(52(8,9)10)30-40(26-36)53(11,12)13/h15-30H,14,31-32,55H2,1-13H3
InChIKey
OFQRRYWBRKQBEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
32
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
243.52
TPSA
52.32

LogP / Solubility

WLOGP
13.54
MLOGP
11.98
XLogP3
15.5
Consensus LogP
13.67
Log S (ESOL)
-13.22
Class (ESOL)
Insoluble
Log S (Ali)
-15.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.27

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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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