Geometry & MOs

Info

ID:

328251

PubChem CID:

126700384

Reduced:

Cl2O8N9C56H67 (1)

Stoich.:

A2B8C9D56E67 (1)

Weight, g/mol:

1246.409968

ΔHf, kcal/mol:

-236.79

Dipole, Da:

16.13

IP(EA), eV:

 -7.92(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-[(2E)-cyclooct-2-en-1-yl] 5-O-[2-[2-[[(2S,3S,4R,6R)-3-hydroxy-6-[[(5S,7S)-7-hydroxy-7-(2-hydroxyacetyl)-19-nitroso-12-oxo-18-oxapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2(11),3,9,13(20),14,16-heptaen-5-yl]oxy]-2-methyloxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)C5C(=O)OC)CCC(=O)NCCCC(C(=O)O)NC(=O)CCCC7=NC8=C(N7C)C=CC(=C8)N(CCCl)CCCl)C)C)C(=O)C)C

DOS

IR

Vibrations