Geometry & MOs

Info

ID:

375507

PubChem CID:

134213724

Reduced:

SN17O19C94H115 (1)

Stoich.:

AB17C19D94E115 (1)

Weight, g/mol:

1766.853072

ΔHf, kcal/mol:

-680.39

Dipole, Da:

21.67

IP(EA), eV:

 -8.6(-1.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,37S)-28-[[(2-amino-2-oxoethyl)amino]methyl]-19,22-dibenzyl-16-butyl-21,44-dihydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-14,17,20-trimethyl-4-[(2-methylphenyl)methyl]-31-(2-methylpropyl)-3,6,9,12,15,18,24,30,33,36,39,49-dodecaoxo-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](C(=O)N([C@H](C(=O)N[C@H]2CC3=C(C=C(C=C3)O)N(C2=O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CC4=CC=CC=C4)C)CC5=CNC6=CC=CC=C65)C(=O)NCC(=O)N)CC(C)C)CC7=CC=C(C=C7)O)CC8=CNC9=CC=CC=C98)CC1=CC=CC=C1)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations