Pm-00104
[(1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-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-5-yl] acetate
Molecular Identity
Pm-00104
[(1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-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-5-yl] acetate
PubChem CID: 16061448
2D Structure
Properties
C37H38F3N3O8
Molecular Formula
709.70
Molecular Weight
g/mol
709.2611
Exact Mass
Da
5
XLogP
Above Lipinski threshold
130
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
13
H-Bond Acceptors
1320
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC2=C(C3C4CC5=C(C(=C6C(=C5C(N4C(C(C2)N3C)O)CNC(=O)C=CC7=CC(=CC=C7)C(F)(F)F)OCO6)C)OC(=O)C)C(=C1OC)OIsomeric SMILES
SMILES: CC1=CC2=C([C@@H]3[C@@H]4CC5=C(C(=C6C(=C5[C@@H](N4[C@H]([C@H](C2)N3C)O)CNC(=O)/C=C/C7=CC(=CC=C7)C(F)(F)F)OCO6)C)OC(=O)C)C(=C1OC)OSynonyms(20)
ZalypsisPM00104308359-57-1PM-00104C21EZR41AY2-Propenamide, N-(((6aS,7R,13S,14S,16R)-5-(acetyloxy)-6,6a,7,13,14,16-hexahydro-8,14-dihydroxy-9-methoxy-4,10,17-trimethyl-7,13-imino-12H-1,3-dioxolo(7,8)isoquino(3,2-b)(3)benzazocin-16-yl)methyl)-3-(3-(trifluoromethyl)phenyl)-, (2E)-DTXSID0044026[(1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-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-5-yl] acetate((1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-((((E)-3-(3-(trifluoromethyl)phenyl)prop-2-enoyl)amino)methyl)-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-5-yl) acetatePM 00104RefChem:174945Synthetic Alkaloid PM00104DTXCID8024026UNII-C21EZR41AYPM 00104DISCONTINUED
Data from PubChem (NCBI)
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