Geometry & MOs

Info

ID:

45241

PubChem CID:

10509962

Reduced:

N8O11C42H70 (1)

Stoich.:

A8B11C42D70 (1)

Weight, g/mol:

906.267627

ΔHf, kcal/mol:

-567.39

Dipole, Da:

7.38

IP(EA), eV:

 -9.34(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8R,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C

DOS

IR

Vibrations