Geometry & MOs

Info

ID:

52779

PubChem CID:

12015946

Reduced:

O9C61H94 (1)

Stoich.:

A9B61C94 (1)

Weight, g/mol:

966.658484

ΔHf, kcal/mol:

-310.16

Dipole, Da:

1.77

IP(EA), eV:

 -7.9(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 13-methyltetradecanoate

Drug info:

PubChemData

Smile

CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)/C)/C

DOS

IR

Vibrations