Geometry & MOs

Info

ID:

126971

PubChem CID:

50986093

Reduced:

SP3N7O19C48H74 (1)

Stoich.:

AB3C7D19E48F74 (1)

Weight, g/mol:

356.089603

ΔHf, kcal/mol:

-962.3

Dipole, Da:

1.35

IP(EA), eV:

 -9.46(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,6R,12bS)-4a,6,8,12b-tetrahydroxy-3-methyl-5,6-dihydro-4H-benzo[a]anthracene-1,7,12-trione

Drug info:

PubChemData

Smile

CC(CC/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5C(C[C@H]7[C@@]6(CCC(C7)O)C)O)C

DOS

IR

Vibrations