CS-0533551
(1S,3S,4S,4aR,5S,6S,8S,11R,12aS)-8-(((2R,3S)-3-Benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-4-((benzoyloxy)methyl)-1,4,5,6-tetrahydroxy-9,12a,13,13-tetramethyl-12-oxo-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,10-methanobenzo[10]annulene-3,11-diyl diacetate Paclitaxel Impurity
Manufacturer: ChemScene
CAS Number: 932042-85-8
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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
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: 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
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₃H₆I₄O₄
Molecular Weight: 733.80
Synonyms: 3,3',5,5'-Tetraiodothyroformic acid
SMILES: O=C(C1=CC(I)=C(C(I)=C1)OC2=CC(I)=C(C(I)=C2)O)O
Tpsa: 66.76
Logp: 5.3011
H Acceptors: 3
H Donors: 2
Rotatable Bonds: 3
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₃H₆I₄O₄
Molecular Weight:
733.80
Synonyms:
3,3',5,5'-Tetraiodothyroformic acid
SMILES:
O=C(C1=CC(I)=C(C(I)=C1)OC2=CC(I)=C(C(I)=C2)O)O
Tpsa:
66.76
Logp:
5.3011
H Acceptors:
3
H Donors:
2
Rotatable Bonds:
3