Geometry & MOs

Info

ID:

215781

PubChem CID:

85085250

Reduced:

P2N4Cl9O26C75H99 (1)

Stoich.:

A2B4C9D26E75F99 (1)

Weight, g/mol:

1887.704929

ΔHf, kcal/mol:

-1311.01

Dipole, Da:

7.7

IP(EA), eV:

 -9.51(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[1-[[6-[3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-6-[6-[2-[6-[7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[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-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-2-methyloxan-4-yl]oxy-3-methoxy-2,4-dimethyloxan-4-yl]amino]oxy-4-methylhexyl]-4-methylphenyl]but-3-enoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCC(=O)NCC(=O)OC1C(C(OC(C1O)COC2C(C(C(C(O2)COC(=O)OCC(Cl)(Cl)Cl)OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)OC(=O)CNC(=O)CCCCCCCCCCC)NC(=O)OCC(Cl)(Cl)Cl)OCCOP(=O)(OC5=CC=CC=C5)OC6=CC=CC=C6)NC(=O)OCC(Cl)(Cl)Cl

DOS

IR

Vibrations