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CAS 852684-08-3 Butanedioic acid, 1-[(3aR,4R,5R,6S,7S,7aS)-6-[bis(4-methoxyphenyl)phenylmethoxy]octahydro-1,3-dioxo-2-phenyl-4,7-epoxy-1H-isoindol-5-yl] ester, rel- molecular structure lightbox
CAS RN: 852684-08-3

Butanedioic acid, 1-[(3aR,4R,5R,6S,7S,7aS)-6-[bis(4-methoxyphenyl)phenylmethoxy]octahydro-1,3-dioxo-2-phenyl-4,7-epoxy-1H-isoindol-5-yl] ester, rel-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251229 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-193589
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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: ≥95%
  • 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 852684-08-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

852684-08-3 / 4-[[(3aS,4S,5S,6R,7R,7aR)-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl]oxy]-4-oxobutanoic acid

Standard CAS: 852684-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
852684-08-3
Multi CAS
No
Molecular Formula
C39H35NO10
Molecular Weight
677.700000
Exact Mass
677.226096
InChI
InChI=1S/C39H35NO10/c1-46-27-17-13-24(14-18-27)39(23-9-5-3-6-10-23,25-15-19-28(47-2)20-16-25)50-36-34-32-31(33(49-34)35(36)48-30(43)22-21-29(41)42)37(44)40(38(32)45)26-11-7-4-8-12-26/h3-20,31-36H,21-22H2,1-2H3,(H,41,42)/t31-,32+,33-,34+,35-,36+/m0/s1
InChIKey
KPROLRFVRRGFBD-RHEFJYAGSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
24
Fraction Csp3
0.28
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
1
Molar refractivity
178.51
TPSA
137.9

LogP / Solubility

WLOGP
4.74
MLOGP
4.23
XLogP3
4.2
Consensus LogP
4.39
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-8.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.44
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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