Geometry & MOs

Info

ID:

16220

PubChem CID:

461928

Reduced:

N6O27C84H134 (1)

Stoich.:

A6B27C84D134 (1)

Weight, g/mol:

1658.929693

ΔHf, kcal/mol:

-1130.86

Dipole, Da:

5.56

IP(EA), eV:

 -7.64(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4S,5R,6R,7R,9S,11R,12R,13R,14S)-6-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;[(7R,11R,12R,13S,14S,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylidene]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,24,27-octaen-13-yl] acetate

Drug info:

PubChemData

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CC[C@H]1[C@]([C@@H]([C@@H](C(=NOCOCCOC)[C@H](C[C@@]([C@@H]([C@@H]([C@@H]([C@@H](C(=O)O1)C)O[C@@H]2C[C@@]([C@@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C[C@@H]1C=CC=C(C(=O)N=C2C(=CNN3CCN(CC3)C)C(=C4C(=C2O)C(=C(C5=C4C(=O)[C@@](O5)(OC=C[C@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C

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