Geometry & MOs

Info

ID:

310158

PubChem CID:

126575849

Reduced:

N11O16C69H125 (1)

Stoich.:

A11B16C69D125 (1)

Weight, g/mol:

1327.957067

ΔHf, kcal/mol:

-849.39

Dipole, Da:

11.56

IP(EA), eV:

 -9.21(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-24-[(2R)-1-(4-ethylpiperazin-1-yl)propan-2-yl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-18-(3-methylbutyl)-6,9-bis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations