Geometry & MOs

Info

ID:

48752

PubChem CID:

11528295

Reduced:

O12N16C75H116 (1)

Stoich.:

A12B16C75D116 (1)

Weight, g/mol:

1441.155658

ΔHf, kcal/mol:

-621.27

Dipole, Da:

8.31

IP(EA), eV:

 -9.29(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[2-[1-[(15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxy-2-(2-oxopropyl)pentadecanoyl]piperidin-4-yl]ethyl]piperidin-1-yl]-2-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]pentane-1,4-dione

Drug info:

PubChemData

Smile

CC(C)C[C@@H](CC(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CC(C)C)CC(=O)N[C@H]2CNC[C@@H]2C(=O)N[C@@H](CC(C)C)CC(=O)N[C@H]3CCC[C@@H]3C(=O)N[C@H]4CNC[C@@H]4C(=O)N)NC(=O)C[C@H](CC5=CC=CC=C5)NC(=O)[C@H]6CNC[C@@H]6NC(=O)C[C@H](CC7=CC=CC=C7)NC(=O)[C@H]8CCC[C@@H]8NC(=O)C

DOS

IR

Vibrations