Geometry & MOs

Info

ID:

177105

PubChem CID:

76135375

Reduced:

OSC12H17 (2)

Stoich.:

ABC12D17 (2)

Weight, g/mol:

782.569669

ΔHf, kcal/mol:

-88.69

Dipole, Da:

4.14

IP(EA), eV:

 -8.61(0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[17-(4-carboxybutan-2-yl)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Drug info:

PubChemData

Smile

C1CC2C(C(C1S2)CCCCSCC3=CC=CC=C3)CC=CCCCC(=O)O

DOS

IR

Vibrations