Geometry & MOs

Info

ID:

222971

PubChem CID:

85333593

Reduced:

SN7O13C31H49 (1)

Stoich.:

AB7C13D31E49 (1)

Weight, g/mol:

760.266581

ΔHf, kcal/mol:

-513.77

Dipole, Da:

9.42

IP(EA), eV:

 -9.28(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[[5-acetyloxy-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-3-yl]sulfanyl]-3-oxobutan-2-yl] 3-phenylprop-2-enoate

Drug info:

PubChemData

Smile

CCCCNC(=O)CN(CCN(CCN(CC(=O)NC1=NC(=CS1)C(=NOC(C)(C)C(=O)OC(C)(C)C)C(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations