Geometry & MOs

Info

ID:

219199

PubChem CID:

85091502

Reduced:

NO9C41H77 (1)

Stoich.:

AB9C41D77 (1)

Weight, g/mol:

728.403667

ΔHf, kcal/mol:

-513.05

Dipole, Da:

4.95

IP(EA), eV:

 -9.67(0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]but-2-enoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCC=CCCCCCCC)O)O

DOS

IR

Vibrations