Geometry & MOs

Info

ID:

47132

PubChem CID:

10529819

Reduced:

O8C29H38 (1)

Stoich.:

A8B29C38 (1)

Weight, g/mol:

516.199547

ΔHf, kcal/mol:

-348.5

Dipole, Da:

6.43

IP(EA), eV:

 -9.78(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (Z)-3-[(1R,2R,4S,7S,8S,12R,13R,17S)-7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC[C@H]2[C@]([C@]13C[C@@]4(C(=O)C(=C(O4)C)C)C(=O)O3)(CC[C@@H]5[C@@]2([C@H](CC(=O)OC5(C)C)OC(=O)C)C)C

DOS

IR

Vibrations