Geometry & MOs

Info

ID:

47525

PubChem CID:

10533874

Reduced:

BrO2C27H37 (2)

Stoich.:

AB2C27D37 (2)

Weight, g/mol:

947.524235

ΔHf, kcal/mol:

-66.76

Dipole, Da:

6.26

IP(EA), eV:

 -7.28(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCCCCCBr)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OCCCCCBr)C(C)(C)C)C(C)(C)C)O

DOS

IR

Vibrations