Geometry & MOs

Info

ID:

180076

PubChem CID:

76572912

Reduced:

FNO7C55H76 (1)

Stoich.:

ABC7D55E76 (1)

Weight, g/mol:

588.348461

ΔHf, kcal/mol:

-371.65

Dipole, Da:

7.08

IP(EA), eV:

 -8.89(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[7,12-dihydroxy-17-(5-methoxyhex-5-en-2-yl)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC#CC1(C(CC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC(=C(C=C5)N(C)CCOC6CCC7(C(C6)CC(C8C7CC(C9(C8CCC9C(C)CCC(=O)O)C)O)O)C)F)C)C)O

DOS

IR

Vibrations