Geometry & MOs

Info

ID:

223243

PubChem CID:

85334738

Reduced:

O13N18C65H120 (1)

Stoich.:

A13B18C65D120 (1)

Weight, g/mol:

1360.416626

ΔHf, kcal/mol:

-702.96

Dipole, Da:

12.41

IP(EA), eV:

 -9.21(0.06)

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-dihydroxyoxan-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] 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCNCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O

DOS

IR

Vibrations