Geometry & MOs

Info

ID:

13732

PubChem CID:

397279

Reduced:

B2Cl2O10C59H74 (1)

Stoich.:

A2B2C10D59E74 (1)

Weight, g/mol:

1034.484514

ΔHf, kcal/mol:

-573.0

Dipole, Da:

8.07

IP(EA), eV:

 -9.6(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4-boronophenyl)methoxy]-5-[1-[4-[(4-boronophenyl)methoxy]-3-carboxy-5-chlorophenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-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]but-1-enyl]-3-chlorobenzoic acid

Drug info:

PubChemData

Smile

B(C1=CC=C(C=C1)COC2=C(C=C(C=C2Cl)C(=CCC[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5CC[C@@H]6C(C)CCCC(C)C)C)C)C7=CC(=C(C(=C7)Cl)OCC8=CC=C(C=C8)B(O)O)C(=O)O)C(=O)O)(O)O

DOS

IR

Vibrations