CS-0533359
(3aR,4R,5R,7S,8S,9R,9aS,12R)-8-Hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl 2-((1-((R)-2-amino-3-methylbutanamido)-2-methylpropan-2-yl)sulfinyl)acetate Valnemulin Impurity
Manufacturer: ChemScene
CAS Number: 1624614-06-7
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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
C₃₁H₅₂N₂O₆S
Molecular Weight
580.82
Synonyms
None
SMILES
C[C@@H]1[C@]23[C@](C(CC3)=O)([H])[C@]([C@@H](C[C@](C)([C@H]1O)C=C)OC(CS(C(C)(C)CNC([C@H](N)C(C)C)=O)=O)=O)([C@@H](CC2)C)C
Tpsa
135.79
Logp
3.5197
H Acceptors
7
H Donors
3
Rotatable Bonds
9
Other Options
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: C₃₁H₅₂N₂O₆S
Molecular Weight: 580.82
Synonyms: None
SMILES: C[C@@H]1[C@]23[C@](C(CC3)=O)([H])[C@]([C@@H](C[C@](C)([C@H]1O)C=C)OC(CS(C(C)(C)CNC([C@H](N)C(C)C)=O)=O)=O)([C@@H](CC2)C)C
Tpsa: 135.79
Logp: 3.5197
H Acceptors: 7
H Donors: 3
Rotatable Bonds: 9
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₃₁H₅₂N₂O₆S
Molecular Weight:
580.82
Synonyms:
None
SMILES:
C[C@@H]1[C@]23[C@](C(CC3)=O)([H])[C@]([C@@H](C[C@](C)([C@H]1O)C=C)OC(CS(C(C)(C)CNC([C@H](N)C(C)C)=O)=O)=O)([C@@H](CC2)C)C
Tpsa:
135.79
Logp:
3.5197
H Acceptors:
7
H Donors:
3
Rotatable Bonds:
9
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₀H₁₅N₅OS
Molecular Weight: 253.32
Synonyms: Carbamimidic acid, N'-cyano-N-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-, methyl ester
SMILES: N#CN/C(OC)=N/CCSCC1=C(C)N=CN1
Tpsa: 86.09
Logp: 1.0244
H Acceptors: 5
H Donors: 2
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:
C₁₀H₁₅N₅OS
Molecular Weight:
253.32
Synonyms:
Carbamimidic acid, N'-cyano-N-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-, methyl ester
SMILES:
N#CN/C(OC)=N/CCSCC1=C(C)N=CN1
Tpsa:
86.09
Logp:
1.0244
H Acceptors:
5
H Donors:
2
Rotatable Bonds:
5
Purity: 98%
MDL No: MFCD09264108
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₁H₂₆O₂
Molecular Weight: 310.43
Synonyms: 17-Keto drospirenone
SMILES: C[C@@]12[C@]([C@@]3([H])[C@](C2=O)([H])C3)([H])[C@@]4([H])[C@@](CC1)([H])[C@@]5(C([C@@]6([H])[C@]4([H])C6)=CC(CC5)=O)C
Tpsa: 34.14
Logp: 3.7992
H Acceptors: 2
H Donors: 0
Rotatable Bonds: 0
Purity:
98%
MDL No:
MFCD09264108
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₁H₂₆O₂
Molecular Weight:
310.43
Synonyms:
17-Keto drospirenone
SMILES:
C[C@@]12[C@]([C@@]3([H])[C@](C2=O)([H])C3)([H])[C@@]4([H])[C@@](CC1)([H])[C@@]5(C([C@@]6([H])[C@]4([H])C6)=CC(CC5)=O)C
Tpsa:
34.14
Logp:
3.7992
H Acceptors:
2
H Donors:
0
Rotatable Bonds:
0
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₅H₂₅ClN₂O₄
Molecular Weight: 332.82
Synonyms: Bambuterol Monocarbamate
SMILES: O=C(N(C)C)OC1=CC(O)=CC(C(CNC(C)(C)C)O)=C1.Cl
Tpsa: 82.03
Logp: 2.2959
H Acceptors: 5
H Donors: 3
Rotatable Bonds: 4
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₅H₂₅ClN₂O₄
Molecular Weight:
332.82
Synonyms:
Bambuterol Monocarbamate
SMILES:
O=C(N(C)C)OC1=CC(O)=CC(C(CNC(C)(C)C)O)=C1.Cl
Tpsa:
82.03
Logp:
2.2959
H Acceptors:
5
H Donors:
3
Rotatable Bonds:
4