Geometry & MOs

Info

ID:

379627

PubChem CID:

134452014

Reduced:

SO5C34H50 (1)

Stoich.:

AB5C34D50 (1)

Weight, g/mol:

472.301116

ΔHf, kcal/mol:

-255.61

Dipole, Da:

7.64

IP(EA), eV:

 -9.33(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

CC[C@@]1(CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)C(CC5(CCOC5)O)S(=O)(=O)C6=CC=CC=C6)C)O

DOS

IR

Vibrations