Geometry & MOs

Info

ID:

382548

PubChem CID:

134973780

Reduced:

YN2O6H32C34 (1)

Stoich.:

AB2C6D32E34 (1)

Weight, g/mol:

954.423567

ΔHf, kcal/mol:

35.69

Dipole, Da:

9.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.779049

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 3-[(9S,13R,18S,41S)-41,42-dihydroxy-13-methoxy-9-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7,10,16,19-tetraoxo-14-oxa-3,4,5,8,11,17,20,23,24,25-decazaheptacyclo[25.6.6.212,15.13,6.122,25.028,33.034,39]tritetraconta-1(34),4,6(43),22(40),23,27(39),28,30,32,35,37-undecaen-18-yl]propanoate

Drug info:

PubChemData

Smile

C=CCOC1=CC=CC=C1COC2=CC=CC=C2C(=O)[NH-].C=CCOC1=CC=CC=C1COC2=CC=CC=C2C(=O)[NH-].[Y]

DOS

IR

Vibrations