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Ganoderic acid TR

CAT: 0127-BUP20780-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20780-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1252806-70-4
Purity
=98%
Smiles
[C@H](CC1CCCCC1)(C(N[C@H](C(NCC2=CC(C(=O)N3CCC(CN)CC3)=CC=C2)=O)[C@H](CC)C)=O)NC(=O)C4=CC=NO4

Chemical Information

GB110
CAS Number1252806-70-4
PubChem CID49843508
IUPAC NameN-[(2S)-1-[[(2S)-1-[[3-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]methylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
Molecular FormulaC33H48N6O5
Molecular Weight608.8
XLogP4.3
Topological Polar Surface Area160
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count44
Formal Charge0
Complexity951
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC(=CC=C1)C(=O)N2CCC(CC2)CN)NC(=O)[C@H](CC3CCCCC3)NC(=O)C4=CC=NO4
InChI
InChI=1S/C33H48N6O5/c1-3-22(2)29(38-30(40)27(19-23-8-5-4-6-9-23)37-31(41)28-12-15-36-44-28)32(42)35-21-25-10-7-11-26(18-25)33(43)39-16-13-24(20-34)14-17-39/h7,10-12,15,18,22-24,27,29H,3-6,8-9,13-14,16-17,19-21,34H2,1-2H3,(H,35,42)(H,37,41)(H,38,40)/t22?,27-,29-/m0/s1
InChIKey
HXLQLJFWNKMGET-KCPQSXFMSA-N
Chemical Structure
2D Structure
2D structure of GB110
CAS: 1252806-70-4
CID: 49843508
Formula: C33H48N6O5
MW: 608.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.8
XLogP34.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass608.36861865
Monoisotopic Mass608.36861865
Topological Polar Surface Area160 Ų
Heavy Atom Count44
Formal Charge0
Complexity951
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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