Geometry & MOs

Info

ID:

85006

PubChem CID:

49871289

Reduced:

O8C41H62 (1)

Stoich.:

A8B41C62 (1)

Weight, g/mol:

742.465598

ΔHf, kcal/mol:

-396.94

Dipole, Da:

4.02

IP(EA), eV:

 -9.24(0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,2S,4R,8S,11S,15R,18S,21S,22R,23E,27S,28R)-4-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@H](C(=O)C[C@H](C(=O)C[C@]2([C@H](CC(=C3[C@@H]2/C=C(/CC[C@H]4C(=C)CC[C@@H](O4)[C@@](C[C@H]3O)(C)O)\C)C)C(=O)C1)C(=O)OC)C(C)C)C

DOS

IR

Vibrations