Geometry & MOs

Info

ID:

297647

PubChem CID:

117624712

Reduced:

SF2O18N24C89H124 (1)

Stoich.:

AB2C18D24E89F124 (1)

Weight, g/mol:

1774.813727

ΔHf, kcal/mol:

-647.07

Dipole, Da:

18.87

IP(EA), eV:

 -8.88(-2.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-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-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]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)N2CC(C[C@H]2C(=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)CCCC)C)CC3=CNC4=CC=CC=C43)CO)CC5=CNC6=CC=CC=C65)C)CC(C)C)CC7=CN=CN7)(F)F)CC(=O)N)C)C)CC8=CC=CC=C8)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations