Geometry & MOs

Info

ID:

169761

PubChem CID:

75144655

Reduced:

N2P3O60C124H217 (1)

Stoich.:

A2B3C60D124E217 (1)

Weight, g/mol:

2796.386298

ΔHf, kcal/mol:

-2941.98

Dipole, Da:

9.12

IP(EA), eV:

 -9.32(-2.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-carboxy-6-(1,2-dihydroxyethyl)-5-[6-(1,2-dihydroxyethyl)-4-[6-[2-[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-5-phosphonooxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-[[5-(3-dodecanoyloxytetradecanoylamino)-4-(3-heptanoyloxytetradecanoyloxy)-6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)([O-])[O-])COC2C(C(C(C(O2)COC3(CC(C(C(O3)C(CO)O)OC4C(C(C(C(O4)C(CO)O)O)OC5C(C(C(C(O5)C(COC6C(C(C(C(O6)C(CO)O)O)O)O)O)OP(=O)([O-])[O-])O)O)O)OC7(CC(C(C(O7)C(CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O

DOS

IR

Vibrations