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Aphidicolin-3alpha,18-acetonide

CAT: 0498-bs-75780C-01Size: 250 µgDry Ice: NoHazardous: No
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CAT#:0498-bs-75780C-01Size:250 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
110386-56-6
Conjugation
Unconjugated
Purity
>98% (HPLC, 1H-NMR)
Buffer
Solid
Solubility
Soluble in DMSO, ethanol or methanol; insoluble in water.
Smiles
[H][C@]12C[C@@H]3C[C@]1(CC[C@]3(O)CO)[C@@]1(C)CC[C@H]3OC(C)(C)OC[C@]3(C)[C@]1([H])CC2
Molecular Formula
C23H38O4
Molecular Weight
378.4
Storage Conditions
Stable for 1 year after receipt when stored at +4°C.
Appearance
White solid.

Chemical Information

Ditekiren

Ditekiren is a small molecule drug. The usage of the INN stem '-kiren' in the name indicates that Ditekiren is a renin inhibitor. Ditekiren has a monoisotopic molecular weight of 929.57 Da.

CAS Number110386-56-6
PubChem CID5464201
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
Molecular FormulaC50H75N9O8
Molecular Weight930.2
XLogP5.6
Topological Polar Surface Area228
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count25
Heavy Atom Count67
Formal Charge0
Complexity1600
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)N(C)C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)O)C(C)C
InChI
InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
SASWSEQJAITMKS-JJNNLWIXSA-N
Chemical Structure
2D Structure
2D structure of Ditekiren
CAS: 110386-56-6
CID: 5464201
Formula: C50H75N9O8
MW: 930.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight930.2
XLogP35.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count25
Exact Mass929.57386038
Monoisotopic Mass929.57386038
Topological Polar Surface Area228 Ų
Heavy Atom Count67
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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