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CAS 791616-70-1 (11bR)-8,9,10,11,12,13,14,15-Octahydro-4-hydroxy-2,6-bis[4-(trifluoromethyl)phenyl]-4-oxide-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure lightbox
CAS RN: 791616-70-1

(11bR)-8,9,10,11,12,13,14,15-Octahydro-4-hydroxy-2,6-bis[4-(trifluoromethyl)phenyl]-4-oxide-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260103 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260318 100mg In stock Shanghai Inquiry
Batchno.20260529 1g In stock Shanghai Inquiry
Batchno.20260622 250mg In stock Shanghai Inquiry
  • Product code: SSC-188392
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 791616-70-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry

791616-70-1 / 13-hydroxy-10,16-bis[4-(trifluoromethyl)phenyl]-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

Standard CAS: 791616-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
791616-70-1
Multi CAS
No
Molecular Formula
C34F6H27O4P
Molecular Weight
644.500000
Exact Mass
644.155115
InChI
InChI=1S/C34H27F6O4P/c35-33(36,37)23-13-9-19(10-14-23)27-17-21-5-1-3-7-25(21)29-30-26-8-4-2-6-22(26)18-28(32(30)44-45(41,42)43-31(27)29)20-11-15-24(16-12-20)34(38,39)40/h9-18H,1-8H2,(H,41,42)
InChIKey
XURGUTVGAFTYCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
157.12
TPSA
55.76

LogP / Solubility

WLOGP
10.35
MLOGP
9.17
XLogP3
10.1
Consensus LogP
9.87
Log S (ESOL)
-10.62
Class (ESOL)
Insoluble
Log S (Ali)
-12.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.68
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)
0.7

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
6

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