Geometry & MOs

Info

ID:

11943

PubChem CID:

124149

Reduced:

O7C53H92 (1)

Stoich.:

A7B53C92 (1)

Weight, g/mol:

840.684305

ΔHf, kcal/mol:

-446.03

Dipole, Da:

1.55

IP(EA), eV:

 -9.26(0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4R,5R,6S)-6-[[(3S,8S,9R,10S,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl octadec-9-enoate

Drug info:

PubChemData

Smile

CCCCCCCCC=CCCCCCCCC(=O)OC[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H]4CC[C@]5([C@@H]([C@@H]4CC=C3C2)CC[C@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O

DOS

IR

Vibrations