Geometry & MOs

Info

ID:

375514

PubChem CID:

134213766

Reduced:

S2N17O19C89H111 (1)

Stoich.:

A2B17C19D89E111 (1)

Weight, g/mol:

1876.918192

ΔHf, kcal/mol:

-644.83

Dipole, Da:

11.03

IP(EA), eV:

 -8.42(-0.71)

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-(4-aminobutyl)-15-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-29,50-dihydroxy-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic 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=CSC=N5)C(=O)NCC(=O)N)CC(C)C)CC6=CC=C(C=C6)O)CC7=CNC8=CC=CC=C87)CC9=CC=CC=C9)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations