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CAS 105454-04-4 7-Epitaxol molecular structure lightbox
CAS RN: 105454-04-4

7-Epitaxol

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250102 1mg / 5mg / 25mg / 100mg Confirm by inquiry Shanghai 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260105 100mg In stock Shanghai Inquiry
Batchno.20260620 250mg In stock Shanghai Inquiry
Batchno.20250202 25mg In stock Shanghai Inquiry
Batchno.20251001 50mg In stock Shanghai Inquiry
  • Product code: SSC-007190
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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: 0.1g
  • Available purity: ＞97%
  • 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 105454-04-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Shanghai Inquiry

105454-04-4 / [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

DTXSID60860480 | 4,10-Bis(acetyloxy)-13-((3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | 4,10-Bis(acetyloxy)-13-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy]-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

Standard CAS: 105454-04-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105454-04-4
Multi CAS
Yes
Molecular Formula
C47H51NO14
Molecular Weight
853.900000
Exact Mass
853.330955
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChIKey
RCINICONZNJXQF-LYTKHFMESA-N
Synonyms
DTXSID60860480 4,10-Bis(acetyloxy)-13-((3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate 4,10-Bis(acetyloxy)-13-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy]-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate RefChem:1069204 DTXCID40209313

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
4
Molar refractivity
217.69
TPSA
221.29

LogP / Solubility

WLOGP
3.74
MLOGP
3.37
XLogP3
2.5
Consensus LogP
3.2
Log S (ESOL)
-7.04
Class (ESOL)
Insoluble
Log S (Ali)
-9.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.51
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H334 (33.3%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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