Geometry & MOs

Info

ID:

84316

PubChem CID:

49865698

Reduced:

NPO4C29H53 (1)

Stoich.:

ABC4D29E53 (1)

Weight, g/mol:

538.283158

ΔHf, kcal/mol:

-287.75

Dipole, Da:

2.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.751846

Charge, e:

 0

Chem-info

IUPAC name:

1-[(1S,2S,9R,17R)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one

Drug info:

PubChemData

Smile

C[N+](C)(C)[C@H]1CCC[C@@H]1OP(=O)(O)OCCCCCCCCCCC=C2C3CC4CC(C3)CC2C4

DOS

IR

Vibrations