Geometry & MOs

Info

ID:

7372

PubChem CID:

72285

Reduced:

O27H30C41 (1)

Stoich.:

A27B30C41 (1)

Weight, g/mol:

954.097446

ΔHf, kcal/mol:

-937.34

Dipole, Da:

7.78

IP(EA), eV:

 -9.14(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4R,5S,7R,25S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid

Drug info:

PubChemData

Smile

C1[C@@H]2C3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O

DOS

IR

Vibrations