Geometry & MOs

Info

ID:

336597

PubChem CID:

127255604

Reduced:

SN12O12C40H78 (1)

Stoich.:

AB12C12D40E78 (1)

Weight, g/mol:

1458.475411

ΔHf, kcal/mol:

-586.51

Dipole, Da:

4.31

IP(EA), eV:

 -9.07(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3R,5R,6S,8R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-10-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N([C@@H](CCCN=C(N)N)C=O)[C@@H](CC(C)C)C(=O)N)NC(=O)C.CC(C)C[C@@H](C(=O)N([C@@H](CCCN=C(N)N)C=O)[C@@H](CC(C)C)C(=O)N)NC(=O)C.OS(=O)(=O)O

DOS

IR

Vibrations