Geometry & MOs

Info

ID:

45230

PubChem CID:

10509743

Reduced:

N2O2H25C28 (2)

Stoich.:

A2B2C25D28 (2)

Weight, g/mol:

850.756682

ΔHf, kcal/mol:

135.19

Dipole, Da:

1.67

IP(EA), eV:

 -7.76(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3Z)-3-[(2E)-2-[(1R,3aS,6S,7aR)-6-[6-[(3R,3aR,5S,7E,7aS)-7-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-5-yl]hexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7CCC(CC7)C8=C(C(=O)C(=C(C8=O)OC)OC)C)C9=CC=C(C=C9)C)C1=CC=C(C=C1)C)N3

DOS

IR

Vibrations