Geometry & MOs

Info

ID:

396823

PubChem CID:

135029280

Reduced:

SO3C46H62 (2)

Stoich.:

AB3C46D62 (2)

Weight, g/mol:

780.20893

ΔHf, kcal/mol:

-302.17

Dipole, Da:

5.82

IP(EA), eV:

 -8.19(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15R,34S)-59,60-dioxanonadecacyclo[49.5.2.217,23.16,43.115,34.04,55.05,44.07,42.08,13.014,35.016,33.018,22.019,32.020,29.021,26.036,41.045,54.048,53.052,56]dohexaconta-1(56),2,4(55),5(44),7(42),8,10,12,14(35),16(33),17,19(32),20(29),21(26),22,24,27,30,36,38,40,45(54),46,48(53),49,51,57,61-octacosaene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=C(SC(=C2C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C4=C(C(=C5C=C(C(=O)C(=C5)C(C)(C)C)C(C)(C)C)C(=C6C=C(C(=O)C(=C6)C(C)(C)C)C(C)(C)C)S4)C7=CC(=C(C(=C7)C(C)(C)C)O)C(C)(C)C)C8=CC(=C(C(=C8)C(C)(C)C)O)C(C)(C)C

DOS

IR

Vibrations