Geometry & MOs

Info

ID:

16020

PubChem CID:

457927

Reduced:

N4O7C51H70 (1)

Stoich.:

A4B7C51D70 (1)

Weight, g/mol:

850.524451

ΔHf, kcal/mol:

-290.97

Dipole, Da:

5.14

IP(EA), eV:

 -9.02(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

Drug info:

PubChemData

Smile

CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4.CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)O

DOS

IR

Vibrations