Geometry & MOs

Info

ID:

13642

PubChem CID:

396480

Reduced:

NCl2O7C45H59 (1)

Stoich.:

AB2C7D45E59 (1)

Weight, g/mol:

795.366859

ΔHf, kcal/mol:

-351.84

Dipole, Da:

7.67

IP(EA), eV:

 -9.79(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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]-4-oxobut-1-enyl]-3-chloro-2-hydroxybenzoic acid

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)CC=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