Geometry & MOs

Info

ID:

14928

PubChem CID:

424427

Reduced:

N5O16C45H54 (1)

Stoich.:

A5B16C45D54 (1)

Weight, g/mol:

920.356556

ΔHf, kcal/mol:

-409.98

Dipole, Da:

6.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.113759

Charge, e:

 1

Chem-info

IUPAC name:

[2-[[(13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,24-heptaen-26-ylidene)methylamino]-methylamino]-5-(dihydroxyamino)phenyl]-hydroxy-oxoazanium

Drug info:

PubChemData

Smile

CC1C=CC=C(C(=O)N=C2C(=CNN(C)C3=C(C=C(C=C3)N(O)O)[N+](=O)O)C(=O)C4=C(C2=O)C(=C(C5=C4C(=O)C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C

DOS

IR

Vibrations