Geometry & MOs

Info

ID:

223213

PubChem CID:

85334693

Reduced:

N14O19C60H98 (1)

Stoich.:

A14B19C60D98 (1)

Weight, g/mol:

1318.406061

ΔHf, kcal/mol:

-948.31

Dipole, Da:

15.58

IP(EA), eV:

 -8.93(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[6-[2-[4,5-dihydroxy-6-(7-hydroxy-6-methyl-7'-propanoyloxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6'-yl)oxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-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] 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)N

DOS

IR

Vibrations