Geometry & MOs

Info

ID:

45271

PubChem CID:

10510425

Reduced:

P2O21C53H90 (1)

Stoich.:

A2B21C53D90 (1)

Weight, g/mol:

1129.667486

ΔHf, kcal/mol:

-1114.08

Dipole, Da:

4.96

IP(EA), eV:

 -8.88(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-benzyl-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CCC=C(C)C)CO)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

DOS

IR

Vibrations