Geometry & MOs

Info

ID:

448475

PubChem CID:

135291248

Reduced:

N11O12C61H111 (1)

Stoich.:

A11B12C61D111 (1)

Weight, g/mol:

589.397853

ΔHf, kcal/mol:

-660.94

Dipole, Da:

1.53

IP(EA), eV:

 -9.18(0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4E,6E)-7-(4,5-dihydroxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations