Geometry & MOs

Info

ID:

48759

PubChem CID:

11528302

Reduced:

N12O15C80H118 (1)

Stoich.:

A12B15C80D118 (1)

Weight, g/mol:

1526.50725

ΔHf, kcal/mol:

-731.89

Dipole, Da:

13.73

IP(EA), eV:

 -9.01(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4aR,6S,7S,8S,8aR)-8-[(2R,3R,4S,5R,6R)-4-[2-iodo-1-[(2S,3R,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=C3C(=O)CC(CC3=O)(C)C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCNC(=C5C(=O)CC(CC5=O)(C)C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6

DOS

IR

Vibrations