Geometry & MOs

Info

ID:

408960

PubChem CID:

135081732

Reduced:

PN4O15C50H81 (1)

Stoich.:

AB4C15D50E81 (1)

Weight, g/mol:

1008.543605

ΔHf, kcal/mol:

-696.52

Dipole, Da:

11.17

IP(EA), eV:

 -8.79(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3S,5S,7R,8R)-2-[(1R,3R,4R,6S,7E,9E,11E,13E)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H](C[C@]2(C([C@@H]([C@@H](O2)[C@@H](C[C@H]([C@@H](C)C([C@@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)OC1C/C=C/C3=COC(=N3)[C@H](C)CCNC(=O)[C@@H]([C@@H]([C@@H](COC)N(C)C)O)O)O

DOS

IR

Vibrations