Geometry & MOs

Info

ID:

47634

PubChem CID:

10534550

Reduced:

O35C69H112 (1)

Stoich.:

A35B69C112 (1)

Weight, g/mol:

1504.738358

ΔHf, kcal/mol:

-1649.04

Dipole, Da:

5.43

IP(EA), eV:

 -9.2(0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,8,14,20-tetrakis[4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O[C@@H]5[C@H]([C@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CCC1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)O)O)O

DOS

IR

Vibrations