Geometry & MOs

Info

ID:

231002

PubChem CID:

87572432

Reduced:

O6N9C55H71 (1)

Stoich.:

A6B9C55D71 (1)

Weight, g/mol:

976.778994

ΔHf, kcal/mol:

-213.91

Dipole, Da:

3.09

IP(EA), eV:

 -7.91(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)N2[C@H](CC[C@@H]2C3=CC=C(C=C3)C4=CN=C(N4)[C@@H]5CCCN5C(=O)[C@H](C(C)(C)C)NC(=O)OC)C6=CC=C(C=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)(C)C)NC(=O)O

DOS

IR

Vibrations