(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(Benzoyloxy)-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate

Name: (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(Benzoyloxy)-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate
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CAS No. 125354-16-7
Cat. No. CS-0002386
Purity≥98%
MDL No.MFCD09028033

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(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(Benzoyloxy)-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate|CS-0002386

Structure of 125354-16-7

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General Information

CAS No. 125354-16-7
Cat. No. CS-0002386
Purity ≥98%
MDL No. MFCD09028033
Storage -20°C, sealed storage, away from moisture and light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₄₅H₅₅NO₁₅
Molecular Weight 849.92
Synonym(s) PNU-101383
SMILES CC(O[C@@]1([C@](C2)([H])OC1)[C@@]([C@](C([C@@H]3OC(C)=O)=O)([C@H]2O)C)([H])[C@@H]([C@@](C(C)(C3=C4C)C)(C[C@@H]4OC([C@H](O)[C@H](C5=CC=CC=C5)NC(OC(C)(C)C)=O)=O)O)OC(C6=CC=CC=C6)=O)=O

Synthesis

Route1
- 1246748-59-3
- ~82%
- In-stock
  
  125354-16-7
References
- 6570763 CANADA INC.; LIU, Jian Patent: WO2011/134067 A1, 2011 ; Location in patent: Page/Page column 25; 32-33; 37 ;
Route2
- 1144034-14-9
- ~86%
- In-stock
  
  125354-16-7
References
- Nevarez, Danielle M.; Mengistu, Yemane A.; Nawarathne, Irosha N.; Walker, Kevin D. Journal of the American Chemical Society, 2009 , vol. 131, p. 5994 - 6002
Route3
- 114915-13-8
- ~88%
- In-stock
  
  125354-16-7
References
- Mangatal; Adeline; Guenard; Gueritte-Voegelein; Potier Tetrahedron, 1989 , vol. 45, # 13 p. 4177 - 4190

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 230.52
LogP 3.8304
H_Acceptors 15
H_Donors 4
Rotatable_Bonds 9

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Biochemistry Biochemicals and Reagents Antibody-Drug Conjugates (ADC) Preparation Research Reagents Payload (Drug) Candidates

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(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(Benzoyloxy)-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate

CAS No. 125354-16-7

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