Geometry & MOs

Info

ID:

7553

PubChem CID:

73368

Reduced:

O16C59H92 (1)

Stoich.:

A16B59C92 (1)

Weight, g/mol:

1056.638537

ΔHf, kcal/mol:

-636.82

Dipole, Da:

3.61

IP(EA), eV:

 -9.07(0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[(2R,3S,5R)-5-[(2R)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,25R,27S,29R,31S,34S,35S,37R,39S,41R)-17,34-dihydroxy-11-[(4R)-5-hydroxy-2,4-dimethylpent-2-enyl]-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H](O[C@H]1[C@@H](C)CC(=O)O)C[C@H](C[C@H]2[C@H](CC[C@H]3[C@H](O2)C[C@H]4[C@](O3)(C[C@]5([C@H](O4)CC[C@H]6[C@H](O5)CC=C[C@@H]([C@H]7[C@H](O6)C[C@H]8[C@](O7)([C@H]([C@H]9[C@H](O8)C[C@]1([C@H](O9)CC(=C)[C@H](O1)CC(=C[C@@H](C)CO)C)C)O)C)C)C)C)O)O

DOS

IR

Vibrations