Geometry & MOs

Info

ID:

47591

PubChem CID:

10534503

Reduced:

O13N20C64H102 (1)

Stoich.:

A13B20C64D102 (1)

Weight, g/mol:

1364.676498

ΔHf, kcal/mol:

-591.01

Dipole, Da:

13.94

IP(EA), eV:

 -8.92(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H]2CCCCNC(=O)[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCN=C(N)N)CC(C)C)CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)N

DOS

IR

Vibrations