Geometry & MOs

Info

ID:

45238

PubChem CID:

10509936

Reduced:

SN9O18C33H51 (1)

Stoich.:

AB9C18D33E51 (1)

Weight, g/mol:

898.456215

ΔHf, kcal/mol:

-802.89

Dipole, Da:

2.82

IP(EA), eV:

 -9.51(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-10-carbaldehyde

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations