Geometry & MOs

Info

ID:

32257

PubChem CID:

6436218

Reduced:

O17C40H52 (1)

Stoich.:

A17B40C52 (1)

Weight, g/mol:

622.408083

ΔHf, kcal/mol:

-718.6

Dipole, Da:

2.79

IP(EA), eV:

 -9.64(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Drug info:

PubChemData

Smile

C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@]4(CO4)[C@@H]5CC[C@@H](C[C@@H]5O2)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)OC(=O)C)O

DOS

IR

Vibrations