Geometry & MOs

Info

ID:

17460

PubChem CID:

499720

Reduced:

NCl2O6C46H63 (1)

Stoich.:

AB2C6D46E63 (1)

Weight, g/mol:

795.403244

ΔHf, kcal/mol:

-294.27

Dipole, Da:

6.29

IP(EA), eV:

 -9.17(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)-3-[[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]amino]prop-1-enyl]-3-chloro-2-methoxybenzoic acid

Drug info:

PubChemData

Smile

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)C

DOS

IR

Vibrations