Geometry & MOs

Info

ID:

47621

PubChem CID:

10534537

Reduced:

O31C70H102 (1)

Stoich.:

A31B70C102 (1)

Weight, g/mol:

1442.387465

ΔHf, kcal/mol:

-1386.05

Dipole, Da:

7.11

IP(EA), eV:

 -9.01(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

C[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]2OC(=O)[C@@H]3CC(CC4C3[C@@H](C[C@@]5(C4=CCC6[C@]5(CCC7[C@@]6(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)(C)C)C)OC(=O)/C=C\C1=CC=C(C=C1)OC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O

DOS

IR

Vibrations