Geometry & MOs

Info

ID:

47549

PubChem CID:

10534122

Reduced:

O9C28H42 (2)

Stoich.:

A9B28C42 (2)

Weight, g/mol:

1058.687887

ΔHf, kcal/mol:

-820.88

Dipole, Da:

12.05

IP(EA), eV:

 -9.12(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,12S,15S,18S,23E,26S,27R,30R,31R,35S,38S)-18-[(2S)-butan-2-yl]-31-hydroxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15,35-tri(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@H](CC[C@@]8([C@@]7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CC=CC=C9)C)C)C)C)OC)O

DOS

IR

Vibrations