Geometry & MOs

Info

ID:

48734

PubChem CID:

11528277

Reduced:

SN15O17C59H95 (1)

Stoich.:

AB15C17D59E95 (1)

Weight, g/mol:

1317.760593

ΔHf, kcal/mol:

-748.78

Dipole, Da:

7.84

IP(EA), eV:

 -8.11(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4R,5R)-2-[(2S,3R,4R,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-17-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-triethylsilyloxyoxan-4-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N

DOS

IR

Vibrations