Geometry & MOs

Info

ID:

45287

PubChem CID:

10510596

Reduced:

N8O15C68H104 (1)

Stoich.:

A8B15C68D104 (1)

Weight, g/mol:

1296.401458

ΔHf, kcal/mol:

-806.03

Dipole, Da:

5.52

IP(EA), eV:

 -9.37(0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-methyl 4-O-[[(1S,3R,5R,6S,8R,10R,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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]nonatetracontan-10-yl]methyl] benzene-1,4-dicarboxylate

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OC2C3CC4CC(C3)CC2C4)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCNC(=O)OC5C6CC7CC(C6)CC5C7)C(=O)OCC8=CC=CC=C8)NC(=O)OC(C)(C)C

DOS

IR

Vibrations