Geometry & MOs

Info

ID:

17132

PubChem CID:

485149

Reduced:

N16O23C75H126 (1)

Stoich.:

A16B23C75D126 (1)

Weight, g/mol:

1618.918174

ΔHf, kcal/mol:

-1134.05

Dipole, Da:

12.08

IP(EA), eV:

 -8.79(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-31-[3-[bis(2-aminoethyl)amino]propyl]-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCCN(CCN)CCN)[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O

DOS

IR

Vibrations