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CAS 400647-59-8 Doxorubicin-SMCC molecular structure lightbox
CAS RN: 400647-59-8

Doxorubicin-SMCC

Product Availability

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8 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250928 10mg Out of stock 5-7 business days Inquiry
Batchno.20260304 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250315 100mg In stock Shanghai Inquiry
Batchno.20260209 10mg In stock Shanghai Inquiry
Batchno.20250518 250mg In stock Shanghai Inquiry
Batchno.20250826 25mg In stock Shanghai Inquiry
Batchno.20250526 50mg In stock Shanghai Inquiry
Batchno.20260308 5mg In stock Shanghai Inquiry
  • Product code: SSC-147953
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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 400647-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥ 95% 0 Out of Stock Shanghai Inquiry

400647-59-8 / 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]cyclohexane-1-carboxamide

Standard CAS: 400647-59-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400647-59-8
Multi CAS
Yes
Molecular Formula
C39H42N2O14
Molecular Weight
762.800000
Exact Mass
762.263604
InChI
InChI=1S/C39H42N2O14/c1-17-33(46)22(40-38(51)19-8-6-18(7-9-19)15-41-26(44)10-11-27(41)45)12-28(54-17)55-24-14-39(52,25(43)16-42)13-21-30(24)37(50)32-31(35(21)48)34(47)20-4-3-5-23(53-2)29(20)36(32)49/h3-5,10-11,17-19,22,24,28,33,42,46,48,50,52H,6-9,12-16H2,1-2H3,(H,40,51)/t17-,18?,19?,22-,24-,28-,33+,39-/m0/s1
InChIKey
OTQOQHVWNBKSGU-SAJDXUNTSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
12
Fraction Csp3
0.49
Rotatable bonds
9
H-bond acceptors
14
H-bond donors
6
Molar refractivity
187.02
TPSA
246.53

LogP / Solubility

WLOGP
0.89
MLOGP
0.85
XLogP3
2.2
Consensus LogP
1.31
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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