![CAS 1412439-84-9 (11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-bis(4-nitrophenyl)-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1412439-84-9.gif)
CAS RN: 1412439-84-9
(11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-bis(4-nitrophenyl)-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS1412439-84-9
- Purity/Analytical Methods: >99.0%
1412439-84-9 / 12-hydroxy-1,10-bis(4-nitrophenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
Basic Information
CAS
1412439-84-9
Multi CAS
No
Molecular Formula
C29H21N2O8P
Molecular Weight
556.500000
Exact Mass
556.103553
SMILES
C1CC23CCC4=C2C(=C(C=C4)C5=CC=C(C=C5)[N+](=O)[O-])OP(=O)(OC6=C(C=CC1=C36)C7=CC=C(C=C7)[N+](=O)[O-])O
InChI
InChI=1S/C29H21N2O8P/c32-30(33)21-7-1-17(2-8-21)23-11-5-19-13-15-29-16-14-20-6-12-24(18-3-9-22(10-4-18)31(34)35)28(26(20)29)39-40(36,37)38-27(23)25(19)29/h1-12H,13-16H2,(H,36,37)
InChIKey
QYBTZPDSYYFWGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
145.57
TPSA
142.04
LogP / Solubility
WLOGP
6.89
MLOGP
6.1
XLogP3
6.5
Consensus LogP
6.5
Log S (ESOL)
-7.81
Class (ESOL)
Insoluble
Log S (Ali)
-9.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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