Geometry & MOs

Info

ID:

224194

PubChem CID:

85339865

Reduced:

N8O19C66H96 (1)

Stoich.:

A8B19C66D96 (1)

Weight, g/mol:

1340.471248

ΔHf, kcal/mol:

-887.19

Dipole, Da:

4.01

IP(EA), eV:

 -8.76(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[6-[2-[6-[7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C6CCCN6C(=O)C)O

DOS

IR

Vibrations