CS-1172998
(1R,3S,Z)-5-(2-((1R,3aS,7aR,E)-7a-Methyl-1-((R)-6-methylhept-6-en-2-yl)octahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol calcitriol impurity
Manufacturer: ChemScene
CAS Number: 69389-87-3
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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
C₂₇H₄₂O₂
Molecular Weight
398.62
Synonyms
None
SMILES
C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCCC(C)=C)([H])/C(CCC1)=C/C=C3C([C@H](C[C@@H](C\3)O)O)=C
Tpsa
40.46
Logp
6.5099
H Acceptors
2
H Donors
2
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: C₂₇H₄₂O₂
Molecular Weight: 398.62
Synonyms: None
SMILES: C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCCC(C)=C)([H])/C(CCC1)=C/C=C3C([C@H](C[C@@H](C\3)O)O)=C
Tpsa: 40.46
Logp: 6.5099
H Acceptors: 2
H Donors: 2
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:
C₂₇H₄₂O₂
Molecular Weight:
398.62
Synonyms:
None
SMILES:
C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCCC(C)=C)([H])/C(CCC1)=C/C=C3C([C@H](C[C@@H](C\3)O)O)=C
Tpsa:
40.46
Logp:
6.5099
H Acceptors:
2
H Donors:
2
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: 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([C@@H]([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)OCCO[Si](C)(C(C)(C)C)C)OC)=O)C)C)OC)C)O
Tpsa: 191.89
Logp: 12.2728
H Acceptors: 15
H Donors: 1
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([C@@H]([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)OCCO[Si](C)(C(C)(C)C)C)OC)=O)C)C)OC)C)O
Tpsa:
191.89
Logp:
12.2728
H Acceptors:
15
H Donors:
1
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: C₃₁H₆₅ClO₄Si₃
Molecular Weight: 621.55
Synonyms: None
SMILES: C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCCCCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C/C=C/CCl
Tpsa: 36.92
Logp: 10.3255
H Acceptors: 4
H Donors: 0
Rotatable Bonds: 17
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₃₁H₆₅ClO₄Si₃
Molecular Weight:
621.55
Synonyms:
None
SMILES:
C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCCCCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C/C=C/CCl
Tpsa:
36.92
Logp:
10.3255
H Acceptors:
4
H Donors:
0
Rotatable Bonds:
17
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₈H₂Cl₂FNO₂
Molecular Weight: 234.01
Synonyms: None
SMILES: ClC1=C(C#N)C=C(C(O)=O)C(Cl)=C1F
Tpsa: 61.09
Logp: 2.70238
H Acceptors: 2
H Donors: 1
Rotatable Bonds: 1
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₈H₂Cl₂FNO₂
Molecular Weight:
234.01
Synonyms:
None
SMILES:
ClC1=C(C#N)C=C(C(O)=O)C(Cl)=C1F
Tpsa:
61.09
Logp:
2.70238
H Acceptors:
2
H Donors:
1
Rotatable Bonds:
1