Geometry & MOs

Info

ID:

7623

PubChem CID:

73528

Reduced:

O7C30H42 (1)

Stoich.:

A7B30C42 (1)

Weight, g/mol:

514.293054

ΔHf, kcal/mol:

-312.51

Dipole, Da:

4.88

IP(EA), eV:

 -9.21(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

Drug info:

PubChemData

Smile

C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)C=CC(C)(C)O)O)O

DOS

IR

Vibrations