Geometry & MOs

Info

ID:

297350

PubChem CID:

117615721

Reduced:

SO18N24C86H120 (1)

Stoich.:

AB18C24D86E120 (1)

Weight, g/mol:

1842.912712

ΔHf, kcal/mol:

-490.86

Dipole, Da:

24.61

IP(EA), eV:

 -7.14(-2.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-16-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=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)N2CCCC2C(=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)N([C@H](C(=O)N1C)C)C)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)CCCNC(=N)N

DOS

IR

Vibrations