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GNA002 5mg

CAT: 0628-A13266-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A13266-5Size:5 mg
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CAS Number
1385035-79-9

Chemical Information

CID 138911304
CAS Number1385035-79-9
PubChem CID138911304
IUPAC Name(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide
Molecular FormulaC42H55NO8
Molecular Weight701.9
XLogP7.9
Topological Polar Surface Area131
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count51
Formal Charge0
Complexity1530
SMILES
CCOCCNC(=O)/C(=C\C[C@]12C(=O)[C@H]3C[C@H]([C@]14C(=C3)C(=O)C5=C(C(=C(C(=C5O4)CC=C(C)C)O)C/C=C(\C)/CCC=C(C)C)O)C(O2)(C)C)/C
InChI
InChI=1S/C42H55NO8/c1-10-49-21-20-43-39(48)27(7)18-19-41-38(47)28-22-31-36(46)33-35(45)29(17-15-26(6)13-11-12-24(2)3)34(44)30(16-14-25(4)5)37(33)50-42(31,41)32(23-28)40(8,9)51-41/h12,14-15,18,22,28,32,44-45H,10-11,13,16-17,19-21,23H2,1-9H3,(H,43,48)/b26-15+,27-18-/t28-,32+,41+,42-/m1/s1
InChIKey
HJJVIXXMFVHPER-PTQVRNBOSA-N
Chemical Structure
2D Structure
2D structure of CID 138911304
CAS: 1385035-79-9
CID: 138911304
Formula: C42H55NO8
MW: 701.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight701.9
XLogP37.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass701.39276771
Monoisotopic Mass701.39276771
Topological Polar Surface Area131 Ų
Heavy Atom Count51
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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