Geometry & MOs

Info

ID:

375509

PubChem CID:

134213740

Reduced:

SO18N24C86H120 (1)

Stoich.:

AB18C24D86E120 (1)

Weight, g/mol:

1765.796286

ΔHf, kcal/mol:

-575.62

Dipole, Da:

12.59

IP(EA), eV:

 -8.8(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,37S)-31-(2-aminoethyl)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CC3=CNC4=CC=CC=C43)CO)CC5=CNC6=CC=CC=C65)C)CC(C)C)CC7=CN=CN7)CC(=O)N)C)C)CC8=CC=CC=C8)C(=O)NCC(=O)N)CCCCNC(=N)N)C

DOS

IR

Vibrations