CS-1173009
(1R,3S,Z)-5-(2-((1R,3aS,7aR,Z)-1-((R)-6-Hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol calcitriol impurity
Manufacturer: ChemScene
CAS Number: 157809-60-4
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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
C₂₇H₄₄O₃
Molecular Weight
416.64
Synonyms
None
SMILES
O[C@H]1C[C@H](O)C(/C(C1)=C\C=C2[C@]3([H])CC[C@H]([C@@H](CCCC(C)(O)C)C)[C@@]3(C)CCC/2)=C
Tpsa
60.69
Logp
5.7047
H Acceptors
3
H Donors
3
Rotatable Bonds
6
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SAFETY INFORMATION
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: C₂₇H₄₄O₃
Molecular Weight: 416.64
Synonyms: None
SMILES: O[C@H]1C[C@H](O)C(/C(C1)=C\C=C2[C@]3([H])CC[C@H]([C@@H](CCCC(C)(O)C)C)[C@@]3(C)CCC/2)=C
Tpsa: 60.69
Logp: 5.7047
H Acceptors: 3
H Donors: 3
Rotatable Bonds: 6
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₇H₄₄O₃
Molecular Weight:
416.64
Synonyms:
None
SMILES:
O[C@H]1C[C@H](O)C(/C(C1)=C\C=C2[C@]3([H])CC[C@H]([C@@H](CCCC(C)(O)C)C)[C@@]3(C)CCC/2)=C
Tpsa:
60.69
Logp:
5.7047
H Acceptors:
3
H Donors:
3
Rotatable Bonds:
6
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₇H₄₀O₃
Molecular Weight: 412.60
Synonyms: None
SMILES: C[C@@]12[C@](CC[C@]2([H])[C@H](C)/C=C/[C@@H](C3CC3)O)([H])/C(CCC1)=C/C=C4C([C@@H](C[C@@H](C\4)O)O)=C
Tpsa: 60.69
Logp: 5.0906
H Acceptors: 3
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:
C₂₇H₄₀O₃
Molecular Weight:
412.60
Synonyms:
None
SMILES:
C[C@@]12[C@](CC[C@]2([H])[C@H](C)/C=C/[C@@H](C3CC3)O)([H])/C(CCC1)=C/C=C4C([C@@H](C[C@@H](C\4)O)O)=C
Tpsa:
60.69
Logp:
5.0906
H Acceptors:
3
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: C₆₇H₁₁₅NO₁₅Si₂
Molecular Weight: 1230.80
Synonyms: None
SMILES: O=C(C(N1CCCC[C@H]12)=O)C3([C@@H](CC[C@H](O3)C[C@@H](/C(C)=C/C=C/C=C/[C@H](C[C@H](/C(OCCO[Si](C)(C(C)(C)C)C)=C([C@@H](/C(C)=C/[C@H](C(C[C@H](OC2=O)[C@@H](C[C@@H]4C[C@H]([C@@H](CC4)OCCO[Si](C)(C(C)(C)C)C)OC)C)=O)C)O)/OC)C)C)OC)C)O
Tpsa: 195.05
Logp: 12.539
H Acceptors: 15
H Donors: 2
Rotatable Bonds: 16
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₆₇H₁₁₅NO₁₅Si₂
Molecular Weight:
1230.80
Synonyms:
None
SMILES:
O=C(C(N1CCCC[C@H]12)=O)C3([C@@H](CC[C@H](O3)C[C@@H](/C(C)=C/C=C/C=C/[C@H](C[C@H](/C(OCCO[Si](C)(C(C)(C)C)C)=C([C@@H](/C(C)=C/[C@H](C(C[C@H](OC2=O)[C@@H](C[C@@H]4C[C@H]([C@@H](CC4)OCCO[Si](C)(C(C)(C)C)C)OC)C)=O)C)O)/OC)C)C)OC)C)O
Tpsa:
195.05
Logp:
12.539
H Acceptors:
15
H Donors:
2
Rotatable Bonds:
16
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₅H₁₂BrClFNO₃
Molecular Weight: 388.62
Synonyms: None
SMILES: ClC1=C(F)C=C2C(N(C3CC3)C=C(C(OCC)=O)C2=O)=C1Br
Tpsa: 48.3
Logp: 4.0681
H Acceptors: 4
H Donors: 0
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:
C₁₅H₁₂BrClFNO₃
Molecular Weight:
388.62
Synonyms:
None
SMILES:
ClC1=C(F)C=C2C(N(C3CC3)C=C(C(OCC)=O)C2=O)=C1Br
Tpsa:
48.3
Logp:
4.0681
H Acceptors:
4
H Donors:
0
Rotatable Bonds:
3