Geometry & MOs

Info

ID:

375527

PubChem CID:

134213817

Reduced:

S2O19N23C92H129 (1)

Stoich.:

A2B19C23D92E129 (1)

Weight, g/mol:

1897.882141

ΔHf, kcal/mol:

-576.52

Dipole, Da:

15.62

IP(EA), eV:

 -7.14(-1.08)

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)-30-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(2-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid

Drug info:

PubChemData

Smile

CCCCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=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)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CN=CN4)CC(=O)N)C)C)CC5=CC=C(C=C5)O)C(=O)NCC(=O)N)CCCNC(=N)N)CCCC)C)CCCC)C)CC6=CSC7=CC=CC=C76)CO)CC8=CNC9=CC=CC=C98

DOS

IR

Vibrations