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Atorvastatin-d5 sodium

CAT: 0926-XIA41287Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-XIA41287Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
222412-87-5
Smiles
CC (C) C1=C (C (=C (N1CCC (CC (CC (=O) [O-]) O) O) C2=CC=C (C=C2) F) C3=CC=CC=C3) C (=O) NC4=CC=CC=C4.[Na+]
Molecular Formula
C33H30D5FN2O5.Na
Molecular Weight
586.66 g/mol
Controlled
No

Chemical Information

Atorvastatin-d5 Sodium Salt
CAS Number222412-87-5
PubChem CID23673060
IUPAC Namesodium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Molecular FormulaC33H34FN2NaO5
Molecular Weight585.7
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity829
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(N(C(=C2C(=O)NC3=CC=CC=C3)C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F)[2H])[2H].[Na+]
InChI
InChI=1S/C33H35FN2O5.Na/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1/t26-,27-;/m1./s1/i3D,5D,6D,9D,10D;
InChIKey
VVRPOCPLIUDBSA-ADFDHUHVSA-M
Chemical Structure
2D Structure
2D structure of Atorvastatin-d5 Sodium Salt
CAS: 222412-87-5
CID: 23673060
Formula: C33H34FN2NaO5
MW: 585.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight585.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass585.26632836
Monoisotopic Mass585.26632836
Topological Polar Surface Area115 Ų
Heavy Atom Count42
Formal Charge0
Complexity829
Isotope Atom Count5
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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