Geometry & MOs

Info

ID:

26316

PubChem CID:

644076

Reduced:

S2O12N13C46H65 (1)

Stoich.:

A2B12C13D46E65 (1)

Weight, g/mol:

906.089802

ΔHf, kcal/mol:

-527.34

Dipole, Da:

9.46

IP(EA), eV:

 -9.11(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid;nonahydrate

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N

DOS

IR

Vibrations