CS-0531811
(E)-(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-Acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl 2-methylbut-2-enoate Docetaxel Impurity
Manufacturer: ChemScene
CAS Number: 1887057-05-7
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Purity
98%
MDL No
None
Storage
Sealed in dry,2-8℃
Shipping
Room temperature in continental US; may vary elsewhere.
Molecular Formula
C₄₁H₅₅NO₁₄
Molecular Weight
785.87
Synonyms
None
SMILES
CC(O[C@]12[C@@]3([H])[C@@H]([C@]4(C(C)(C([C@H](C([C@@]3([C@H](C[C@@]1([H])OC2)O)C)=O)O)=C([C@H](C4)OC([C@H](O)[C@H](C5=CC=CC=C5)NC(OC(C)(C)C)=O)=O)C)C)O)OC(/C(C)=C/C)=O)=O
Tpsa
224.45
Logp
2.912
H Acceptors
14
H Donors
5
Rotatable Bonds
8
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SAFETY INFORMATION
ghsPictogramUrl
https://dev-s3.chemscene.com/web-image/physicalization/irritant.svg
Pictograms
Signal Word
Warning
UN Number
N/A
Class
N/A
Packing Group
N/A
Hazard Statements
Precautionary Statements
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₄₁H₅₅NO₁₄
Molecular Weight: 785.87
Synonyms: None
SMILES: CC(O[C@]12[C@@]3([H])[C@@H]([C@]4(C(C)(C([C@H](C([C@@]3([C@H](C[C@@]1([H])OC2)O)C)=O)O)=C([C@H](C4)OC([C@H](O)[C@H](C5=CC=CC=C5)NC(OC(C)(C)C)=O)=O)C)C)O)OC(/C(C)=C/C)=O)=O
Tpsa: 224.45
Logp: 2.912
H Acceptors: 14
H Donors: 5
Rotatable Bonds: 8
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₄₁H₅₅NO₁₄
Molecular Weight:
785.87
Synonyms:
None
SMILES:
CC(O[C@]12[C@@]3([H])[C@@H]([C@]4(C(C)(C([C@H](C([C@@]3([C@H](C[C@@]1([H])OC2)O)C)=O)O)=C([C@H](C4)OC([C@H](O)[C@H](C5=CC=CC=C5)NC(OC(C)(C)C)=O)=O)C)C)O)OC(/C(C)=C/C)=O)=O
Tpsa:
224.45
Logp:
2.912
H Acceptors:
14
H Donors:
5
Rotatable Bonds:
8
Purity: 97%
MDL No: MFCD30186720
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₃₂H₃₇NO₃
Molecular Weight: 483.64
Synonyms: 2-(4-(4-(4-(Diphenylmethylene)piperidin-1-yl)-1-hydroxybutyl)phenyl)-2-methylpropanoic acid
SMILES: O=C(C(C)(C)C1=CC=C(C(CCCN2CC/C(CC2)=C(C3=CC=CC=C3)\C4=CC=CC=C4)O)C=C1)O
Tpsa: N/A
Logp: N/A
H Acceptors: N/A
H Donors: N/A
Rotatable Bonds: N/A
Purity:
97%
MDL No:
MFCD30186720
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₃₂H₃₇NO₃
Molecular Weight:
483.64
Synonyms:
2-(4-(4-(4-(Diphenylmethylene)piperidin-1-yl)-1-hydroxybutyl)phenyl)-2-methylpropanoic acid
SMILES:
O=C(C(C)(C)C1=CC=C(C(CCCN2CC/C(CC2)=C(C3=CC=CC=C3)\C4=CC=CC=C4)O)C=C1)O
Tpsa:
N/A
Logp:
N/A
H Acceptors:
N/A
H Donors:
N/A
Rotatable Bonds:
N/A
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₉H₂₅F₃N₂O₆
Molecular Weight: 434.41
Synonyms: N-(2-Succinyl) Fluvoxamine
SMILES: OC(CC(C(O)=O)NCCO/N=C(C1=CC=C(C=C1)C(F)(F)F)\CCCCOC)=O
Tpsa: 117.45
Logp: 2.7603
H Acceptors: 6
H Donors: 3
Rotatable Bonds: 14
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₉H₂₅F₃N₂O₆
Molecular Weight:
434.41
Synonyms:
N-(2-Succinyl) Fluvoxamine
SMILES:
OC(CC(C(O)=O)NCCO/N=C(C1=CC=C(C=C1)C(F)(F)F)\CCCCOC)=O
Tpsa:
117.45
Logp:
2.7603
H Acceptors:
6
H Donors:
3
Rotatable Bonds:
14
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₄H₂₁Cl₂N₃O₅S
Molecular Weight: 534.41
Synonyms: None
SMILES: O[N+]([O-])=O.O=S(C1=CC=C(COC(CN2C=NC=C2)C3=CC=C(C=C3Cl)Cl)C=C1)C4=CC=CC=C4
Tpsa: 107.49
Logp: 5.967
H Acceptors: 6
H Donors: 1
Rotatable Bonds: 8
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₄H₂₁Cl₂N₃O₅S
Molecular Weight:
534.41
Synonyms:
None
SMILES:
O[N+]([O-])=O.O=S(C1=CC=C(COC(CN2C=NC=C2)C3=CC=C(C=C3Cl)Cl)C=C1)C4=CC=CC=C4
Tpsa:
107.49
Logp:
5.967
H Acceptors:
6
H Donors:
1
Rotatable Bonds:
8