Geometry & MOs

Info

ID:

47617

PubChem CID:

10534533

Reduced:

S6N9O12C69H89 (1)

Stoich.:

A6B9C12D69E89 (1)

Weight, g/mol:

1430.621173

ΔHf, kcal/mol:

-350.95

Dipole, Da:

17.43

IP(EA), eV:

 -8.48(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-2-[[3-[[(2R,3S,4S,5R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]phenyl]methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC5=NC(=CC=C5)CN6CCCN(CCN(CCCN(CC6)S(=O)(=O)C7=CC=C(C=C7)C)S(=O)(=O)C8=CC=C(C=C8)C)S(=O)(=O)C9=CC=C(C=C9)C

DOS

IR

Vibrations