Geometry & MOs

Info

ID:

326966

PubChem CID:

126688775

Reduced:

SN4O7C28H40 (1)

Stoich.:

AB4C7D28E40 (1)

Weight, g/mol:

844.367876

ΔHf, kcal/mol:

-319.95

Dipole, Da:

2.6

IP(EA), eV:

 -9.12(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(2-methyl-3-oxo-3-sulfanylpropanoyl)oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]sulfanylacetic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]3CCCC4=CC=CC=C34)N(CC(C)(C)C)C(=O)O

DOS

IR

Vibrations