Geometry & MOs

Info

ID:

336590

PubChem CID:

127255597

Reduced:

SO13N19C59H89 (1)

Stoich.:

AB13C19D59E89 (1)

Weight, g/mol:

816.390971

ΔHf, kcal/mol:

-517.93

Dipole, Da:

7.51

IP(EA), eV:

 -9.25(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12R,14S,16R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

Drug info:

PubChemData

Smile

C1CC[C@H]2[C@@H](C1)CC(N2)C(=O)N([C@@H](CCCN=C(N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)O)C(=O)[C@H]6CC7=CC=CC=C7CN6

DOS

IR

Vibrations