Geometry & MOs

Info

ID:

336612

PubChem CID:

127255619

Reduced:

SN6O6C39H62 (1)

Stoich.:

AB6C6D39E62 (1)

Weight, g/mol:

766.486728

ΔHf, kcal/mol:

-247.49

Dipole, Da:

9.81

IP(EA), eV:

 -8.43(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,6R,8R,10R,12S,13S,14S,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@@H]([C@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)[C@@H](C(C)C)C(=O)NC(=O)C(C)(C)N

DOS

IR

Vibrations