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U 75875

CAT: 0013-GTR19192514-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192514-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
U 75875
CAS Number
112190-24-6
Smiles
O (CC (N[C@@H] (CC1=CN=CN1) C (N[C@@H] (CC2CCCCC2) [C@H] ([C@@H] ([C@H] (C (N[C@H] (C (NCC3=CC=CC=N3) =O) [C@H] (CC) C) =O) [C@H] (C) C) O) O) =O) =O) C=4C5=C (C=CC4) C=CC=C5
Molecular Formula
C45H61N7O7
Molecular Weight
812.01
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

U 75875

structure given in first source

CAS Number112190-24-6
PubChem CID5479205
IUPAC Name(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Molecular FormulaC45H61N7O7
Molecular Weight812.0
XLogP6.1
Topological Polar Surface Area208
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Heavy Atom Count59
Formal Charge0
Complexity1320
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)COC4=CC=CC5=CC=CC=C54)O)O)C(C)C
InChI
InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,54-55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35-,36-,39+,40-,41+,42+/m0/s1
InChIKey
ZTKCGLWIXHAITR-JIFWBGJESA-N
Chemical Structure
2D Structure
2D structure of U 75875
CAS: 112190-24-6
CID: 5479205
Formula: C45H61N7O7
MW: 812.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight812.0
XLogP36.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Exact Mass811.46324731
Monoisotopic Mass811.46324731
Topological Polar Surface Area208 Ų
Heavy Atom Count59
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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