Geometry & MOs

Info

ID:

175874

PubChem CID:

75963675

Reduced:

O17C141H264 (1)

Stoich.:

A17B141C264 (1)

Weight, g/mol:

766.341186

ΔHf, kcal/mol:

-1294.86

Dipole, Da:

10.1

IP(EA), eV:

 -10.11(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[6-acetyl-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCCC(C)CC(C)C=C(C)C(=O)OC1C(OC(C(C1O)OC(=O)C(=CC(C)CC(C)CCCCCCCCCCCCCCCCCC)C)OC2C(C(C(C(O2)COC(=O)C(C)C(C(C)CC(C)CCCCCCCCCCCCCCCCCC)O)O)OC(=O)C(=CC(C)CC(C)CCCCCCCCCCCCCCCCCCC)C)OC(=O)CCCCCCCCCCCCCCCCC)CO

DOS

IR

Vibrations