CS-0533550
(2R,2'R,3S,3'S)-(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-Acetoxy-12-(benzoyloxy)-4,11-dihydroxy-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]oxete-6,9-diyl bis(3-benzamido-2-hydroxy-3-phenylpropanoate) Paclitaxel Impurity
Manufacturer: ChemScene
CAS Number: 2157462-42-3
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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
C₆₁H₆₂N₂O₁₆
Molecular Weight
1079.15
Synonyms
Paclitaxel Impurity 66
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)OC([C@H](O)[C@H](C5=CC=CC=C5)NC(C6=CC=CC=C6)=O)=O)=C([C@H](C4)OC([C@H](O)[C@H](C7=CC=CC=C7)NC(C8=CC=CC=C8)=O)=O)C)C)O)OC(C9=CC=CC=C9)=O)=O
Tpsa
270.62
Logp
5.248
H Acceptors
16
H Donors
6
Rotatable Bonds
15
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: C₆₁H₆₂N₂O₁₆
Molecular Weight: 1079.15
Synonyms: Paclitaxel Impurity 66
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)OC([C@H](O)[C@H](C5=CC=CC=C5)NC(C6=CC=CC=C6)=O)=O)=C([C@H](C4)OC([C@H](O)[C@H](C7=CC=CC=C7)NC(C8=CC=CC=C8)=O)=O)C)C)O)OC(C9=CC=CC=C9)=O)=O
Tpsa: 270.62
Logp: 5.248
H Acceptors: 16
H Donors: 6
Rotatable Bonds: 15
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₆₁H₆₂N₂O₁₆
Molecular Weight:
1079.15
Synonyms:
Paclitaxel Impurity 66
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)OC([C@H](O)[C@H](C5=CC=CC=C5)NC(C6=CC=CC=C6)=O)=O)=C([C@H](C4)OC([C@H](O)[C@H](C7=CC=CC=C7)NC(C8=CC=CC=C8)=O)=O)C)C)O)OC(C9=CC=CC=C9)=O)=O
Tpsa:
270.62
Logp:
5.248
H Acceptors:
16
H Donors:
6
Rotatable Bonds:
15
Purity: 98%
MDL No: None
Storage: 4°C
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₄₇H₅₃NO₁₅
Molecular Weight: 871.92
Synonyms: Paclitaxel Oxetane Ring-Opened 3-Acetyl 4-Benzoyl Impurity
SMILES: C[C@]12[C@@]([C@@H]([C@]3(C(C)(C([C@H](C2=O)OC(C)=O)=C([C@H](C3)OC([C@H](O)[C@H](C4=CC=CC=C4)NC(C5=CC=CC=C5)=O)=O)C)C)O)O)([H])[C@@](O)([C@H](C[C@@H]1O)OC(C)=O)COC(C6=CC=CC=C6)=O
Tpsa: 252.52
Logp: 2.6901
H Acceptors: 15
H Donors: 6
Rotatable Bonds: 11
Purity:
98%
MDL No:
None
Storage:
4°C
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₄₇H₅₃NO₁₅
Molecular Weight:
871.92
Synonyms:
Paclitaxel Oxetane Ring-Opened 3-Acetyl 4-Benzoyl Impurity
SMILES:
C[C@]12[C@@]([C@@H]([C@]3(C(C)(C([C@H](C2=O)OC(C)=O)=C([C@H](C3)OC([C@H](O)[C@H](C4=CC=CC=C4)NC(C5=CC=CC=C5)=O)=O)C)C)O)O)([H])[C@@](O)([C@H](C[C@@H]1O)OC(C)=O)COC(C6=CC=CC=C6)=O
Tpsa:
252.52
Logp:
2.6901
H Acceptors:
15
H Donors:
6
Rotatable Bonds:
11
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₅H₁₁ClI₃NO₄
Molecular Weight: 685.42
Synonyms: Levothyroxine Impurity-B (Crude)
SMILES: ClC(C=C1OC2=C(C=C(C=C2I)C[C@H](N)C(O)=O)I)=C(C(I)=C1)O
Tpsa: 92.78
Logp: 4.6061
H Acceptors: 4
H Donors: 3
Rotatable Bonds: 5
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₅H₁₁ClI₃NO₄
Molecular Weight:
685.42
Synonyms:
Levothyroxine Impurity-B (Crude)
SMILES:
ClC(C=C1OC2=C(C=C(C=C2I)C[C@H](N)C(O)=O)I)=C(C(I)=C1)O
Tpsa:
92.78
Logp:
4.6061
H Acceptors:
4
H Donors:
3
Rotatable Bonds:
5
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₁H₁₃I₆NO₅
Molecular Weight: 1120.76
Synonyms: O-(4-Hydroxy-3,5-diiodophenyl)thyroxine
SMILES: IC(C=C1OC2=C(C=C(C=C2I)C[C@H](N)C(O)=O)I)=C(C(I)=C1)OC3=CC(I)=C(C(I)=C3)O
Tpsa: 102.01
Logp: 7.5588
H Acceptors: 5
H Donors: 3
Rotatable Bonds: 7
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₁H₁₃I₆NO₅
Molecular Weight:
1120.76
Synonyms:
O-(4-Hydroxy-3,5-diiodophenyl)thyroxine
SMILES:
IC(C=C1OC2=C(C=C(C=C2I)C[C@H](N)C(O)=O)I)=C(C(I)=C1)OC3=CC(I)=C(C(I)=C3)O
Tpsa:
102.01
Logp:
7.5588
H Acceptors:
5
H Donors:
3
Rotatable Bonds:
7