Geometry & MOs

Info

ID:

47540

PubChem CID:

10534016

Reduced:

NO6C29H44 (2)

Stoich.:

AB6C29D44 (2)

Weight, g/mol:

966.377602

ΔHf, kcal/mol:

-635.21

Dipole, Da:

3.89

IP(EA), eV:

 -8.58(0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,15-dibenzyl-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] dihydrogen phosphate

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(/C(=N/N=C\3/C[C@H]4[C@H]([C@H]5[C@]3([C@H](CC5)[C@H](C)CCC(=O)OC)C)[C@@H](C[C@H]6[C@@]4(CC[C@H](C6)OC(=O)C)C)OC(=O)C)/C[C@H]7[C@H]2[C@@H](C[C@H]8[C@@]7(CC[C@H](C8)OC(=O)C)C)OC(=O)C)C

DOS

IR

Vibrations