Geometry & MOs

Info

ID:

45284

PubChem CID:

10510565

Reduced:

O26C61H86 (1)

Stoich.:

A26B61C86 (1)

Weight, g/mol:

1250.407113

ΔHf, kcal/mol:

-1002.67

Dipole, Da:

12.92

IP(EA), eV:

 -8.14(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl (3S,4R,5R,8S,11R,13R,14S,17R,24R,31R,32R,35S,38R,40R,41S,44R)-5,8,11,14,17,22,27,32,35,38,41,44-dodecamethyl-20,21-bis(trichloromethylcarbamoyloxy)-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,45-heptaene-11,38-dicarboxylate

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@@H]7CC([C@H]([C@@H]([C@@]7([C@@H](C[C@]6([C@@]5(CCC4[C@]3(C)C=O)C)C)O)COC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations