Geometry & MOs

Info

ID:

180589

PubChem CID:

76658664

Reduced:

PO13C42H53 (1)

Stoich.:

AB13C42D53 (1)

Weight, g/mol:

835.414291

ΔHf, kcal/mol:

-584.81

Dipole, Da:

5.74

IP(EA), eV:

 -9.06(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate

Drug info:

PubChemData

Smile

CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2OP(=O)(O)O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)OCCOCCO)CC=C(C)C)C)C

DOS

IR

Vibrations