Geometry & MOs

Info

ID:

311626

PubChem CID:

126595806

Reduced:

OSN5C27H41 (1)

Stoich.:

ABC5D27E41 (1)

Weight, g/mol:

474.295454

ΔHf, kcal/mol:

-12.97

Dipole, Da:

8.14

IP(EA), eV:

 -8.45(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,9R,10S,13R)-13-[[4-(diaminomethylideneamino)-1-hydroxybutyl]amino]-3-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CSC(=C1)[C@H](CCN2CCC(CC2=C)N3C(=NN=C3C(C)C)C)NC(=O)C4CCCCC4

DOS

IR

Vibrations