Geometry & MOs

Info

ID:

310162

PubChem CID:

126575936

Reduced:

N12O14C67H122 (1)

Stoich.:

A12B14C67D122 (1)

Weight, g/mol:

1259.883233

ΔHf, kcal/mol:

-566.28

Dipole, Da:

21.15

IP(EA), eV:

 -6.38(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27,30-diethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-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]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)[C@H](C)COC[C@@H]2CN(CCO2)CC)C)C)C

DOS

IR

Vibrations