Geometry & MOs

Info

ID:

375529

PubChem CID:

134213827

Reduced:

SO21N23C88H121 (1)

Stoich.:

AB21C23D88E121 (1)

Weight, g/mol:

1866.88756

ΔHf, kcal/mol:

-743.09

Dipole, Da:

27.45

IP(EA), eV:

 -8.41(-1.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33-butyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-36-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic 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)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC4=CNC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)O)CCC(=O)N)CC8=CN=CN8)CC(=O)N)C)C)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CCN

DOS

IR

Vibrations