![CAS 1429939-31-0 (-)-1,13-Bis[di(3,5-diMethylphenyl)phosphino]-(5aS,8aS,14aS)-5a,6,7,8,8a,9-hexahydro-5H-[1]benzopyrano[3,2-d]xanthene, 97% (S,S,S)-(-)-Xyl-SKP molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1429939-31-0.gif)
CAS RN: 1429939-31-0
(-)-1,13-Bis[di(3,5-diMethylphenyl)phosphino]-(5aS,8aS,14aS)-5a,6,7,8,8a,9-hexahydro-5H-[1]benzopyrano[3,2-d]xanthene, 97% (S,S,S)-(-)-Xyl-SKP
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1429939-31-0
- Purity/Analytical Methods: >99.0%
1429939-31-0 / [(10S,14S)-20-bis(3,5-dimethylphenyl)phosphanyl-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaen-4-yl]-bis(3,5-dimethylphenyl)phosphane
Basic Information
CAS
1429939-31-0
Multi CAS
No
Molecular Formula
C52H54O2P2
Molecular Weight
772.900000
Exact Mass
772.359905
SMILES
CC1=CC(=CC(=C1)P(C2=CC=CC3=C2OC45[C@H](C3)CCC[C@H]4CC6=C(O5)C(=CC=C6)P(C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C9=CC(=CC(=C9)C)C)C
InChI
InChI=1S/C52H54O2P2/c1-32-18-33(2)23-44(22-32)55(45-24-34(3)19-35(4)25-45)48-16-9-12-40-30-42-14-11-15-43-31-41-13-10-17-49(51(41)54-52(42,43)53-50(40)48)56(46-26-36(5)20-37(6)27-46)47-28-38(7)21-39(8)29-47/h9-10,12-13,16-29,42-43H,11,14-15,30-31H2,1-8H3/t42-,43-,52?/m0/s1
InChIKey
IYNVDHXMWJJRHM-BSPVRQSESA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
36
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
240.42
TPSA
18.46
LogP / Solubility
WLOGP
10.35
MLOGP
9.18
XLogP3
13.4
Consensus LogP
10.98
Log S (ESOL)
-11.23
Class (ESOL)
Insoluble
Log S (Ali)
-13.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14
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)
-0.08
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
9
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