Geometry & MOs

Info

ID:

9784

PubChem CID:

93303

Reduced:

N6O7C43H56 (1)

Stoich.:

A6B7C43D56 (1)

Weight, g/mol:

768.421048

ΔHf, kcal/mol:

-175.93

Dipole, Da:

4.48

IP(EA), eV:

 -8.24(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

Drug info:

PubChemData

Smile

CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)NN)O)O)CC)OC)C(=O)OC)O

DOS

IR

Vibrations