Geometry & MOs

Info

ID:

45263

PubChem CID:

10510321

Reduced:

ClO9N14C52H67 (1)

Stoich.:

AB9C14D52E67 (1)

Weight, g/mol:

1068.543289

ΔHf, kcal/mol:

-140.48

Dipole, Da:

12.41

IP(EA), eV:

 -8.73(-2.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,9R,10R,12S,15S,21S,24S,30S,33S,36S,39S,49R)-15,33-bis[(2S)-butan-2-yl]-9-hydroxy-39-[(4-hydroxyphenyl)methyl]-24-propan-2-yl-2,11,14,17,23,26,32,35,38,41-decazadecacyclo[34.11.1.11,38.19,12.02,10.03,8.017,21.026,30.042,47.041,49]pentaconta-3,5,7,42,44,46-hexaene-13,16,22,25,31,34,37,40-octone

Drug info:

PubChemData

Smile

C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC2=CC=CC=N2)NC(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)C)N

DOS

IR

Vibrations