Geometry & MOs

Info

ID:

215630

PubChem CID:

85085004

Reduced:

NO5C34H48 (2)

Stoich.:

AB5C34D48 (2)

Weight, g/mol:

1102.571245

ΔHf, kcal/mol:

-253.49

Dipole, Da:

12.16

IP(EA), eV:

 -7.72(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[17-acetyl-3-[5-[5-[5-(5-acetyloxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate

Drug info:

PubChemData

Smile

CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC(=O)CCCCCCCCC(=O)OC7=C8C9=C(CC1C23C9(CCN1CC1CC1)C(O8)C(CC2)(C(C3)C(C)(C(C)(C)C)O)OC)C=C7)O4)CC1CC1)OC)O

DOS

IR

Vibrations