Geometry & MOs

Info

ID:

169164

PubChem CID:

75068860

Reduced:

NO24H66C73 (2)

Stoich.:

AB24C66D73 (2)

Weight, g/mol:

476.277404

ΔHf, kcal/mol:

-1485.31

Dipole, Da:

20.42

IP(EA), eV:

 -5.98(-2.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3'a-hydroperoxy-2,7-dihydroxy-5'-methoxy-4b,7',8,8,10a-pentamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one

Drug info:

PubChemData

Smile

CC(=O)OC1C(CC2C(=O)NCC3=CC=C(CNC(=O)C4C(C(C(C(O4)OCCCCOC1O2)OC(=O)C)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)OC7C(C(C(C(O7)COC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)C)C=C3)OC1C(C(C(C(O1)COC(=O)C1=CC=CC=C1)OC1C(C(C(C(O1)COC(=O)C1=CC=CC=C1)OC=O)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1

DOS

IR

Vibrations