Geometry & MOs

Info

ID:

45280

PubChem CID:

10510532

Reduced:

SiN7O13C65H93 (1)

Stoich.:

AB7C13D65E93 (1)

Weight, g/mol:

1210.561862

ΔHf, kcal/mol:

-529.58

Dipole, Da:

10.18

IP(EA), eV:

 -8.34(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9S,13S,16S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)OC)NC(=O)[C@H](COC(C)(C)C=C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C=C)NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

DOS

IR

Vibrations