Geometry & MOs

Info

ID:

17447

PubChem CID:

499320

Reduced:

PCl2O10C45H61 (1)

Stoich.:

AB2C10D45E61 (1)

Weight, g/mol:

862.33794

ΔHf, kcal/mol:

-557.32

Dipole, Da:

12.97

IP(EA), eV:

 -9.71(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxyphosphoryl]oxybut-1-enyl]-3-chloro-2-hydroxybenzoic acid

Drug info:

PubChemData

Smile

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OP(=O)(O)OCCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C

DOS

IR

Vibrations