Geometry & MOs

Info

ID:

297038

PubChem CID:

117606746

Reduced:

O5C26H40 (1)

Stoich.:

A5B26C40 (1)

Weight, g/mol:

1340.388134

ΔHf, kcal/mol:

-220.87

Dipole, Da:

7.25

IP(EA), eV:

 -9.06(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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]nonatetracontan-10-yl]methylsulfanyl]propanoic acid

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@H](C(=C(C1=O)C)OC)OC(=O)C)C/C=C(\C)/CC/C=C(\C)/CC(C=C(C)C)O

DOS

IR

Vibrations