CS-0137726
Allyl (6aS,7R,13S,14R,16R)-5-(allyloxy)-14-cyano-8-hydroxy-16-(hydroxymethyl)-9-methoxy-4-methyl-10-(((trifluoromethyl)sulfonyl)oxy)-6,6a,7,13,14,16-hexahydro-12H-7,13-epiminobenzo[4,5]azocino[1,2-b][1,3]dioxolo[4,5-h]isoquinoline-17-carboxylate
Manufacturer: ChemScene
CAS Number: 182201-66-7
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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
C₃₂H₃₂F₃N₃O₁₁S
Molecular Weight
723.67
Synonyms
None
SMILES
O=C(N([C@]1([H])[C@@H]2C#N)[C@@](C(C(C1)=CC(O[S](C(F)(F)F)(=O)=O)=C3OC)=C3O)([H])[C@@](CC4=C5OCC=C)([H])N2[C@H](C4=C(OCO6)C6=C5C)CO)OCC=C
Tpsa
177.32
Logp
3.6876
H Acceptors
13
H Donors
2
Rotatable Bonds
9
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: C₃₂H₃₂F₃N₃O₁₁S
Molecular Weight: 723.67
Synonyms: None
SMILES: O=C(N([C@]1([H])[C@@H]2C#N)[C@@](C(C(C1)=CC(O[S](C(F)(F)F)(=O)=O)=C3OC)=C3O)([H])[C@@](CC4=C5OCC=C)([H])N2[C@H](C4=C(OCO6)C6=C5C)CO)OCC=C
Tpsa: 177.32
Logp: 3.6876
H Acceptors: 13
H Donors: 2
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:
C₃₂H₃₂F₃N₃O₁₁S
Molecular Weight:
723.67
Synonyms:
None
SMILES:
O=C(N([C@]1([H])[C@@H]2C#N)[C@@](C(C(C1)=CC(O[S](C(F)(F)F)(=O)=O)=C3OC)=C3O)([H])[C@@](CC4=C5OCC=C)([H])N2[C@H](C4=C(OCO6)C6=C5C)CO)OCC=C
Tpsa:
177.32
Logp:
3.6876
H Acceptors:
13
H Donors:
2
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: C₃₉H₅₆N₂O₁₁Si₂
Molecular Weight: 785.04
Synonyms: Carbamic acid, [(1S)-1-[[3,5-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-methoxyphenyl]methyl]-2-oxo-2-[(7S,11R)-7,8,10,11-tetrahydro-5-hydroxy-4-methyl-8-oxo-6H-1,3-dioxolo[4,5-j][3]benzoxocin-7,11-imin-12-yl]ethyl]-, 2-propenyl ester (9CI)
SMILES: O=C(OCC=C)N[C@@H](CC1=CC(O[Si](C)(C(C)(C)C)C)=C(OC)C(O[Si](C)(C(C)(C)C)C)=C1)C(N2[C@@]3([H])CC(C(O)=C(C)C4=C5OCO4)=C5[C@]2([H])COC3=O)=O
Tpsa: 151.32
Logp: 7.08062
H Acceptors: 11
H Donors: 2
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:
C₃₉H₅₆N₂O₁₁Si₂
Molecular Weight:
785.04
Synonyms:
Carbamic acid, [(1S)-1-[[3,5-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-methoxyphenyl]methyl]-2-oxo-2-[(7S,11R)-7,8,10,11-tetrahydro-5-hydroxy-4-methyl-8-oxo-6H-1,3-dioxolo[4,5-j][3]benzoxocin-7,11-imin-12-yl]ethyl]-, 2-propenyl ester (9CI)
SMILES:
O=C(OCC=C)N[C@@H](CC1=CC(O[Si](C)(C(C)(C)C)C)=C(OC)C(O[Si](C)(C(C)(C)C)C)=C1)C(N2[C@@]3([H])CC(C(O)=C(C)C4=C5OCO4)=C5[C@]2([H])COC3=O)=O
Tpsa:
151.32
Logp:
7.08062
H Acceptors:
11
H Donors:
2
Rotatable Bonds:
11
Purity: 97%
MDL No: MFCD11656155
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₉H₇NO₂
Molecular Weight: 161.16
Synonyms: None
SMILES: O=[N+](C1=CC=C(C)C(C#C)=C1)[O-]
Tpsa: 43.14
Logp: 1.88452
H Acceptors: 2
H Donors: 0
Rotatable Bonds: 1
Purity:
97%
MDL No:
MFCD11656155
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₉H₇NO₂
Molecular Weight:
161.16
Synonyms:
None
SMILES:
O=[N+](C1=CC=C(C)C(C#C)=C1)[O-]
Tpsa:
43.14
Logp:
1.88452
H Acceptors:
2
H Donors:
0
Rotatable Bonds:
1
Purity: 98%
MDL No: MFCD09840918
Storage: 4°C, protect from light
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₈H₂₇N₃O₄
Molecular Weight: 349.42
Synonyms: ethyl 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoate
SMILES: O=C(OCC)CCCC1=NC2=CC(N(CCO)CCO)=CC=C2N1C
Tpsa: 87.82
Logp: 1.2501
H Acceptors: 7
H Donors: 2
Rotatable Bonds: 10
Purity:
98%
MDL No:
MFCD09840918
Storage:
4°C, protect from light
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₈H₂₇N₃O₄
Molecular Weight:
349.42
Synonyms:
ethyl 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoate
SMILES:
O=C(OCC)CCCC1=NC2=CC(N(CCO)CCO)=CC=C2N1C
Tpsa:
87.82
Logp:
1.2501
H Acceptors:
7
H Donors:
2
Rotatable Bonds:
10