Geometry & MOs

Info

ID:

47607

PubChem CID:

10534523

Reduced:

O30C67H112 (1)

Stoich.:

A30B67C112 (1)

Weight, g/mol:

1396.917003

ΔHf, kcal/mol:

-1436.08

Dipole, Da:

9.56

IP(EA), eV:

 -9.71(0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9E,13E,17E)-38-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-40-(10-amino-4-methyldecan-2-yl)-6,12,16,20,22,24,26,28,30,32,34,36-dodecahydroxy-5,11,13,15,17,21,27,33,39-nonamethyl-19-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetraconta-9,13,17-trien-2-one

Drug info:

PubChemData

Smile

CCC(C)C(=O)O[C@@H](C)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)OC)O)OC)OC)O)C)OC(=O)C)C)O)O

DOS

IR

Vibrations