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MSI-1436 lactate 5mg

CAT: 0628-A21929-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A21929-5Size:5 mg
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CAS Number
1309370-86-2

Chemical Information

MSI-1436 lactate
CAS Number1309370-86-2
PubChem CID145708148
IUPAC Name[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;2-hydroxypropanoic acid
Molecular FormulaC40H78N4O8S
Molecular Weight775.1
Topological Polar Surface Area212
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count21
Heavy Atom Count53
Formal Charge0
Complexity1100
SMILES
C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCNCCCN)C)O)C.CC(C(=O)O)O
InChI
InChI=1S/C37H72N4O5S.C3H6O3/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38;1-2(4)3(5)6/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45);2,4H,1H3,(H,5,6)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-;/m1./s1
InChIKey
IVOWHCPDKHVRGQ-GMEVOBQHSA-N
Chemical Structure
2D Structure
2D structure of MSI-1436 lactate
CAS: 1309370-86-2
CID: 145708148
Formula: C40H78N4O8S
MW: 775.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight775.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count21
Exact Mass774.55403663
Monoisotopic Mass774.55403663
Topological Polar Surface Area212 Ų
Heavy Atom Count53
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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