Geometry & MOs

Info

ID:

328015

PubChem CID:

126691738

Reduced:

N9O13C67H97 (1)

Stoich.:

A9B13C67D97 (1)

Weight, g/mol:

1260.625545

ΔHf, kcal/mol:

-374.31

Dipole, Da:

22.11

IP(EA), eV:

 -6.65(-2.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-3-amino-3-[4-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30R,32S,35R)-1,18-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]oxy]ethylamino]phenyl]sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2C[C@H](/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)NC5=NC=C(C=N5)C6=C7C(=NC(=N6)N8CCOCC8)N(C(=N7)C)C(C)C

DOS

IR

Vibrations