Geometry & MOs

Info

ID:

310155

PubChem CID:

126575741

Reduced:

N12O16C71H128 (1)

Stoich.:

A12B16C71D128 (1)

Weight, g/mol:

1357.967631

ΔHf, kcal/mol:

-835.79

Dipole, Da:

9.63

IP(EA), eV:

 -9.03(0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S,7S,10S,13R,16S,19S,22S,25S,28S,31R)-28-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]-1,6,10,13,15,18,21,24,30,31-decamethyl-19-(3-methylbutyl)-7,16-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32-decaoxo-4,22-di(propan-2-yl)-1,3,6,9,12,15,18,21,24,27,30-undecazacyclodotriacontane-2-carbaldehyde

Drug info:

PubChemData

Smile

CC[C@@H](C(=O)N(C)[C@@H]([C@H](C)COC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H]([C@H](C)C/C=C/C)OC(=O)C)C(=O)N[C@@H](CC)C(=O)OCCN(C)C(=O)C)NC

DOS

IR

Vibrations