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CAS 138517-65-4 (S,S)-ANDEN-Phenyl Trost Ligand,(+)-(11S,12S)Bis[2′-(diphenylphosphino)benzamido]-9,10-dihydro-9,10-ethanoanthracene, (11S,12S)-N,N′-(9,10-Dihydro-9,10-ethanoanthracene-11,12-diyl)bis[2-(diphenylphosp molecular structure lightbox
CAS RN: 138517-65-4

(S,S)-ANDEN-Phenyl Trost Ligand,(+)-(11S,12S)Bis[2′-(diphenylphosphino)benzamido]-9,10-dihydro-9,10-ethanoanthracene, (11S,12S)-N,N′-(9,10-Dihydro-9,10-ethanoanthracene-11,12-diyl)bis[2-(diphenylphosp

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260219 100mg In stock Shanghai Inquiry
Batchno.20250513 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260310 250mg In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20250509 5g In stock Shanghai Inquiry
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Batchno.20250315 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS138517-65-4
  • Purity/Analytical Methods: >99.0%
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138517-65-4 / 2-diphenylphosphanyl-N-[(15S,16S)-16-[(2-diphenylphosphanylbenzoyl)amino]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzamide

Standard CAS: 138517-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138517-65-4
Multi CAS
No
Molecular Formula
C54H42N2O2P2
Molecular Weight
812.900000
Exact Mass
812.272153
SMILES
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3C(=O)N[C@@H]4[C@H](C5C6=CC=CC=C6C4C7=CC=CC=C57)NC(=O)C8=CC=CC=C8P(C9=CC=CC=C9)C1=CC=CC=C1
InChI
InChI=1S/C54H42N2O2P2/c57-53(45-33-17-19-35-47(45)59(37-21-5-1-6-22-37)38-23-7-2-8-24-38)55-51-49-41-29-13-15-31-43(41)50(44-32-16-14-30-42(44)49)52(51)56-54(58)46-34-18-20-36-48(46)60(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-36,49-52H,(H,55,57)(H,56,58)/t49?,50?,51-,52-/m0/s1
InChIKey
BEKZNCOFLFMFHP-VRNAFJHGSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
48
Fraction Csp3
0.07
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
249.37
TPSA
58.2

LogP / Solubility

WLOGP
8.39
MLOGP
7.46
XLogP3
10.7
Consensus LogP
8.85
Log S (ESOL)
-10.1
Class (ESOL)
Insoluble
Log S (Ali)
-12.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.11
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)
-1.72

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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