Geometry & MOs

Info

ID:

80057

PubChem CID:

49832524

Reduced:

NSO9C39H61 (1)

Stoich.:

ABC9D39E61 (1)

Weight, g/mol:

705.391054

ΔHf, kcal/mol:

-450.16

Dipole, Da:

2.71

IP(EA), eV:

 -9.1(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6S)-6-[2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]ethylsulfanyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)NCCS[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O)C)(C)C(=O)O

DOS

IR

Vibrations