Geometry & MOs

Info

ID:

310156

PubChem CID:

126575765

Reduced:

N13O13C70H127 (1)

Stoich.:

A13B13C70D127 (1)

Weight, g/mol:

1344.935997

ΔHf, kcal/mol:

-389.51

Dipole, Da:

19.17

IP(EA), eV:

 -7.05(-2.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-[(2S)-1-[2-(3-methoxyazetidin-1-yl)ethoxy]propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-18-(3-methylbutyl)-6,9-bis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N([C@@H](C(=O)N([C@](N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CCC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)(C=O)[C@H](C)CN2CCN(CC2)CCOC)C)C)C

DOS

IR

Vibrations