Geometry & MOs

Info

ID:

45231

PubChem CID:

10509767

Reduced:

OC30H49 (2)

Stoich.:

AB30C49 (2)

Weight, g/mol:

858.461301

ΔHf, kcal/mol:

-207.07

Dipole, Da:

3.16

IP(EA), eV:

 -8.43(0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one

Drug info:

PubChemData

Smile

C[C@@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)CC[C@@H](C3)O)/C[C@@H](C2)CCCCCC[C@@H]4C[C@@]5([C@H](CC[C@H]5/C(=C/C=C/6\C(=C)CC[C@@H](C6)O)/C4)[C@@H](CCCC(C)C)C)C)CC1)C)CCCC(C)C

DOS

IR

Vibrations