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CAS 25465-77-4 Purpurin 18 molecular structure lightbox
CAS RN: 25465-77-4

Purpurin 18

Product Availability

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260416 100mg In stock Shanghai Inquiry
Batchno.20251217 250mg In stock Shanghai Inquiry
Batchno.20250414 250mg Out of stock 15 business days Inquiry
Batchno.20251126 25mg In stock Shanghai Inquiry
Batchno.20250704 50mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251016 100mg In stock Shanghai, Shandong Inquiry
  • Product code: SSC-121424
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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: 0.25g
  • 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 25465-77-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

25465-77-4 / 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid

Standard CAS: 25465-77-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25465-77-4
Multi CAS
No
Molecular Formula
C33H32N4O5
Molecular Weight
564.600000
Exact Mass
564.237270
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=O)OC4=O)C)C
InChI
InChI=1S/C33H32N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(38)39)30(36-23)29-31-28(32(40)42-33(29)41)17(6)24(37-31)13-26-19(8-2)15(4)22(35-26)12-25(18)34-21/h7,11-13,16,20,36-37H,1,8-10H2,2-6H3,(H,38,39)/t16-,20-/m0/s1
InChIKey
KUFHJWJISCAHNP-JXFKEZNVSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
160.28
TPSA
138.03

LogP / Solubility

WLOGP
6.87
MLOGP
6.09
XLogP3
3.7
Consensus LogP
5.55
Log S (ESOL)
-7.65
Class (ESOL)
Insoluble
Log S (Ali)
-9.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29

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
10

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