Geometry & MOs

Info

ID:

16584

PubChem CID:

473256

Reduced:

ClSN6O16C64H95 (1)

Stoich.:

ABC6D16E64F95 (1)

Weight, g/mol:

1270.62138

ΔHf, kcal/mol:

-664.46

Dipole, Da:

9.65

IP(EA), eV:

 -8.55(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-N-[(2R)-2-chloro-1-[(2S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;[(7R,11R,12R,13S,14S,15R,16R,17R,18R)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate

Drug info:

PubChemData

Smile

CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@H]2C(C(C(C(O2)SC)O)O)O)[C@@H](C)Cl.C[C@@H]1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@](C4=O)(OC=C[C@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)C

DOS

IR

Vibrations