Geometry & MOs

Info

ID:

10800

PubChem CID:

108090

Reduced:

O14C47H70 (1)

Stoich.:

A14B47C70 (1)

Weight, g/mol:

858.476557

ΔHf, kcal/mol:

-682.49

Dipole, Da:

3.57

IP(EA), eV:

 -9.47(0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,5R,7R,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione

Drug info:

PubChemData

Smile

C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2C[C@@H]3[C@H](O2)C=CC(=C[C@@H](C[C@]4(CC[C@@H](O4)[C@]56CC[C@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CC[C@]9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)C)C)C)C)O

DOS

IR

Vibrations