Geometry & MOs

Info

ID:

84031

PubChem CID:

49863462

Reduced:

Cl2N8O23C59H62 (1)

Stoich.:

A2B8C23D59E62 (1)

Weight, g/mol:

468.288912

ΔHf, kcal/mol:

-865.44

Dipole, Da:

5.77

IP(EA), eV:

 -9.42(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6'S,7'R,8'aS)-6'-ethenyl-7'-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]spiro[1,2-dihydroindole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-6-ol

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]([C@](C[C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)N)CC(=O)N)O)C(=O)O)O)Cl)CO)O)O)(C)N)O

DOS

IR

Vibrations