![CAS 2635339-78-3 (11bS)-2,6-Bis([1,1′-biphenyl]-4-yl)-8,9,10,11,12,13,14,15-octahydro-4-hydroxy-4-oxide-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2635339-78-3.gif)
CAS RN: 2635339-78-3
(11bS)-2,6-Bis([1,1′-biphenyl]-4-yl)-8,9,10,11,12,13,14,15-octahydro-4-hydroxy-4-oxide-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS2635339-78-3
- Purity/Analytical Methods: >99.0%
2635339-78-3 / 13-hydroxy-10,16-bis(4-phenylphenyl)-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
Basic Information
CAS
2635339-78-3
Multi CAS
No
Molecular Formula
C44H37O4P
Molecular Weight
660.700000
Exact Mass
660.242947
SMILES
C1CCC2=C3C4=C5CCCCC5=CC(=C4OP(=O)(OC3=C(C=C2C1)C6=CC=C(C=C6)C7=CC=CC=C7)O)C8=CC=C(C=C8)C9=CC=CC=C9
InChI
InChI=1S/C44H37O4P/c45-49(46)47-43-39(33-23-19-31(20-24-33)29-11-3-1-4-12-29)27-35-15-7-9-17-37(35)41(43)42-38-18-10-8-16-36(38)28-40(44(42)48-49)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-6,11-14,19-28H,7-10,15-18H2,(H,45,46)
InChIKey
PSYQWXCLMOOLJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
36
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
197.99
TPSA
55.76
LogP / Solubility
WLOGP
11.65
MLOGP
10.31
XLogP3
11.6
Consensus LogP
11.19
Log S (ESOL)
-11.56
Class (ESOL)
Insoluble
Log S (Ali)
-13.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.11
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.52
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
7
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