Geometry & MOs

Info

ID:

47608

PubChem CID:

10534524

Reduced:

N2O24C71H132 (1)

Stoich.:

A2B24C71D132 (1)

Weight, g/mol:

1405.615889

ΔHf, kcal/mol:

-1266.62

Dipole, Da:

8.48

IP(EA), eV:

 -9.22(0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3E,5E)-7-[(2R)-2-hydroxy-3-[(2S,6R,8S,11R)-11-hydroxy-2-[(E)-4-[(2S,2'R,4R,6R)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoyl]oxy-6-methylhepta-3,5-dienyl] (E)-7-oxo-7-[(2,4,6-trihydroxy-5,7-disulfooxyheptyl)amino]hept-3-enoate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC(CC(C(C(CC(CC(C(C(CC(CC(C(C(C(/C=C(/C(C(/C=C(/C(C(/C=C/CCC(C(CCC(=O)OC(C2C)C(C)CC(C)CCCCCCN)C)O)C)O)\C)C)O)\C)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C)O)O)O)C)O)O)O)C)O)O)O)N)O

DOS

IR

Vibrations