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CAS 1028416-47-8 S-4-oxide-8,9,10,11,12,13,14,15-octahydro-4-hydroxy-2,6-di-9-phenanthrenyl-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure lightbox
CAS RN: 1028416-47-8

S-4-oxide-8,9,10,11,12,13,14,15-octahydro-4-hydroxy-2,6-di-9-phenanthrenyl-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250107 100mg In stock Shanghai Inquiry
Batchno.20250311 1g Out of stock Inquiry
Batchno.20260306 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250927 50mg In stock Shanghai Inquiry
Batchno.20250814 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1028416-47-8
  • Purity/Analytical Methods: >99.0%
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1028416-47-8 / 13-hydroxy-10,16-di(phenanthren-9-yl)-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

(11bS)-8,9,10,11,12,13,14,15-Octahydro-4-hydroxy-2,6-di-9-phenanthrenyl-4-oxide-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin | (11bR)-8,9,10,11,12,13,14,15-Octahydro-4-hydroxy-2,6-di-9-phenanthrenyl-4-oxide-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin | (11bS)-4-Hydroxy-2,6-di(phenanthren-9-yl)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide

Standard CAS: 1028416-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1028416-47-8
Multi CAS
No
Molecular Formula
C48H37O4P
Molecular Weight
708.800000
Exact Mass
708.242947
SMILES
C1CCC2=C3C4=C5CCCCC5=CC(=C4OP(=O)(OC3=C(C=C2C1)C6=CC7=CC=CC=C7C8=CC=CC=C86)O)C9=CC1=CC=CC=C1C1=CC=CC=C19
InChI
InChI=1S/C48H37O4P/c49-53(50)51-47-43(41-25-29-13-1-5-17-33(29)37-21-9-11-23-39(37)41)27-31-15-3-7-19-35(31)45(47)46-36-20-8-4-16-32(36)28-44(48(46)52-53)42-26-30-14-2-6-18-34(30)38-22-10-12-24-40(38)42/h1-2,5-6,9-14,17-18,21-28H,3-4,7-8,15-16,19-20H2,(H,49,50)
InChIKey
WNNJRQZVAIOFGD-UHFFFAOYSA-N
Synonyms
(11bS)-8,9,10,11,12,13,14,15-Octahydro-4-hydroxy-2,6-di-9-phenanthrenyl-4-oxide-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin (11bR)-8,9,10,11,12,13,14,15-Octahydro-4-hydroxy-2,6-di-9-phenanthrenyl-4-oxide-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin (11bS)-4-Hydroxy-2,6-di(phenanthren-9-yl)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide S-4-oxide-8,9,10,11,12,13,14,15-octahydro-4-hydroxy-2,6-di-9-phenanthrenyl-Dinaphtho[2,1-d MFCD31560049

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
40
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
217.14
TPSA
55.76

LogP / Solubility

WLOGP
12.93
MLOGP
11.44
XLogP3
13.3
Consensus LogP
12.56
Log S (ESOL)
-12.81
Class (ESOL)
Insoluble
Log S (Ali)
-14.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.24
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)
2.14

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
8

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