Geometry & MOs

Info

ID:

17668

PubChem CID:

511047

Reduced:

N5O11C41H61 (1)

Stoich.:

A5B11C41D61 (1)

Weight, g/mol:

799.436758

ΔHf, kcal/mol:

-317.52

Dipole, Da:

9.99

IP(EA), eV:

 -8.8(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1R,2S,3S,6R,8S,9R,10R,16R,18S)-9-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-(3-pyrimidin-2-ylprop-2-ynoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Drug info:

PubChemData

Smile

CC[C@H]1[C@]([C@H]2[C@@H](C(=NC(=O)C)[C@H](C[C@]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]3[C@@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(OCC(=NOCC#CC4=NC=CC=N4)CO2)C)C)C)(C)O

DOS

IR

Vibrations