Geometry & MOs

Info

ID:

1547

PubChem CID:

4672

Reduced:

N3O53C130H225 (1)

Stoich.:

A3B53C130D225 (1)

Weight, g/mol:

2677.503684

ΔHf, kcal/mol:

-2583.44

Dipole, Da:

17.54

IP(EA), eV:

 -9.67(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10-[5-[12-[5-[9-[6-[10-[6-[4-[6-[21-[6-[5-[7-[2-[5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-2,3,4-trihydroxycyclohexyl]-2,5,8,9-tetrahydroxy-N-[3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide

Drug info:

PubChemData

Smile

CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1CC(C(C(C1O)O)O)CC(C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)C

DOS

IR

Vibrations