Geometry & MOs

Info

ID:

327958

PubChem CID:

126691516

Reduced:

N6O16C75H106 (1)

Stoich.:

A6B16C75D106 (1)

Weight, g/mol:

847.211452

ΔHf, kcal/mol:

-498.38

Dipole, Da:

24.58

IP(EA), eV:

 -6.75(-2.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[6,20-bis(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]-4-sulfobenzoyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2C[C@@H](/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OCC5=C(C=CC(=C5)C6=NC7=C(C=C6)C(=NC(=N7)N8CCOC[C@@H]8C)N9CCOC[C@@H]9C)OC

DOS

IR

Vibrations