(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

C49H52N3O6- — CID 162914009

IUPAC(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
SMILESC[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C49H53N3O6/c1-32(46(56)28-33-10-5-3-6-11-33)9-4-2-7-13-38(53)19-15-34-17-22-45(55)48(29-34)58-26-24-35-16-21-44(54)42(27-35)41-31-47(57)40-23-25-52-43(40)14-8-12-36-30-37(49(50)51)18-20-39(36)41/h3,5-7,10-11,13,16-18,20-23,25,27,29-30,32,41,46,49,54-57H,2,4,9,14-15,19,24,26,28,31,50-51H2,1H3/p-1/b13-7+,47-40?/t32-,41+,46-/m1/s1
InChIKeyZPOQPLBDILVOTM-ICSXNRCWSA-M
MW778.97 g/mol
LogP6.96
Rot. Bonds17

About (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (PubChem CID 162914009) has the molecular formula C49H52N3O6- and a molecular weight of 778.97 g/mol. Its IUPAC name is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.

Molecular Properties

Compound Name(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
PubChem CID162914009
Molecular FormulaC49H52N3O6-
Molecular Weight778.97 g/mol
Exact Mass778.39
IUPAC Name(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
SMILESC[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C49H53N3O6/c1-32(46(56)28-33-10-5-3-6-11-33)9-4-2-7-13-38(53)19-15-34-17-22-45(55)48(29-34)58-26-24-35-16-21-44(54)42(27-35)41-31-47(57)40-23-25-52-43(40)14-8-12-36-30-37(49(50)51)18-20-39(36)41/h3,5-7,10-11,13,16-18,20-23,25,27,29-30,32,41,46,49,54-57H,2,4,9,14-15,19,24,26,28,31,50-51H2,1H3/p-1/b13-7+,47-40?/t32-,41+,46-/m1/s1
InChIKeyZPOQPLBDILVOTM-ICSXNRCWSA-M
XLogP6.96
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.97
LogP ≤ 56.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate with MolForge

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Related Compounds

(12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
CID 162816803
16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
CID 162871688
(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
CID 162791810
(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 162839419
3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162972895
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162808740
(9R)-1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxy-2-(4-hydroxyphenyl)phenyl]ethoxy]-4-hydroxyphenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 163006350
11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
CID 163096912
(E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
CID 162827889
1-[3-[2-[3-[6-(diaminomethyl)-4-(hydroxymethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162828834
(E,9R)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-9-[(2S)-2-hydroxypropyl]tetradec-4-en-3-one
CID 162808741

Frequently Asked Questions

What is the IUPAC name of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The IUPAC name of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (CID 162914009) is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.
What is the SMILES notation for (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The canonical SMILES for (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is C[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1)[C@H](O)Cc1ccccc1.
What is the InChIKey of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The InChIKey is ZPOQPLBDILVOTM-ICSXNRCWSA-M. The full InChI is InChI=1S/C49H53N3O6/c1-32(46(56)28-33-10-5-3-6-11-33)9-4-2-7-13-38(53)19-15-34-17-22-45(55)48(29-34)58-26-24-35-16-21-44(54)42(27-35)41-31-47(57)40-23-25-52-43(40)14-8-12-36-30-37(49(50)51)18-20-39(36)41/h3,5-7,10-11,13,16-18,20-23,25,27,29-30,32,41,46,49,54-57H,2,4,9,14-15,19,24,26,28,31,50-51H2,1H3/p-1/b13-7+,47-40?/t32-,41+,46-/m1/s1.
What are the key properties of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate has a molecular weight of 778.97 g/mol, XLogP of 6.96, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is sourced from PubChem (CID 162914009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).