Geometry & MOs

Info

ID:

446419

PubChem CID:

135274815

Reduced:

N3O12C58H101 (2)

Stoich.:

A3B12C58D101 (2)

Weight, g/mol:

520.340004

ΔHf, kcal/mol:

-1247.21

Dipole, Da:

4.39

IP(EA), eV:

 -9.06(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] decanoate

Drug info:

PubChemData

Smile

CCCCCC(CCCCCCCCCCCOC(=O)C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCC(CCCC)(C(=O)OC2CC(N(C(C2)(C)C)O)(C)C)C(=O)OC3CC(N(C(C3)(C)C)O)(C)C)C(=O)OCCCCCCCCCCC(CCCC)(C(=O)OC4CC(N(C(C4)(C)C)O)(C)C)C(=O)OC5CC(N(C(C5)(C)C)O)(C)C)(C(=O)OC6CC(N(C(C6)(C)C)O)(C)C)C(=O)OC7CC(N(C(C7)(C)C)O)(C)C

DOS

IR

Vibrations