(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-3-oxotetradec-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

C46H54N3O5- — CID 162791999

IUPAC(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-3-oxotetradec-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
SMILESCCCCC[C@H](C)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
InChIInChI=1S/C46H55N3O5/c1-3-4-6-10-31(2)11-7-5-8-13-36(50)19-15-32-17-22-43(52)45(28-32)54-26-24-33-16-21-42(51)40(27-33)39-30-44(53)38-23-25-49-41(38)14-9-12-34-29-35(46(47)48)18-20-37(34)39/h8,13,16-18,20-23,25,27-29,31,39,46,51-53H,3-7,10-11,14-15,19,24,26,30,47-48H2,1-2H3/p-1/b13-8+,44-38?/t31-,39-/m0/s1
InChIKeyDGCXDQKFVQHLOC-MRAHVATMSA-M
MW728.95 g/mol
LogP7.94
Rot. Bonds18

About (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-3-oxotetradec-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,9S)-9-methyl-3-oxotetradec-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 162791999) has the molecular formula C46H54N3O5- and a molecular weight of 728.95 g/mol. Its IUPAC name is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-3-oxotetradec-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,9S)-9-methyl-3-oxotetradec-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 CID162791999
Molecular FormulaC46H54N3O5-
Molecular Weight728.95 g/mol
Exact Mass728.41
IUPAC Name(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-3-oxotetradec-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
SMILESCCCCC[C@H](C)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
InChIInChI=1S/C46H55N3O5/c1-3-4-6-10-31(2)11-7-5-8-13-36(50)19-15-32-17-22-43(52)45(28-32)54-26-24-33-16-21-42(51)40(27-33)39-30-44(53)38-23-25-49-41(38)14-9-12-34-29-35(46(47)48)18-20-37(34)39/h8,13,16-18,20-23,25,27-29,31,39,46,51-53H,3-7,10-11,14-15,19,24,26,30,47-48H2,1-2H3/p-1/b13-8+,44-38?/t31-,39-/m0/s1
InChIKeyDGCXDQKFVQHLOC-MRAHVATMSA-M
XLogP7.94
TPSA154.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.95
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,9S)-9-methyl-3-oxotetradec-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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Frequently Asked Questions

What is the IUPAC name of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-3-oxotetradec-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,9S)-9-methyl-3-oxotetradec-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 162791999) is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-3-oxotetradec-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,9S)-9-methyl-3-oxotetradec-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,9S)-9-methyl-3-oxotetradec-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 CCCCC[C@H](C)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.
What is the InChIKey of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-3-oxotetradec-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 DGCXDQKFVQHLOC-MRAHVATMSA-M. The full InChI is InChI=1S/C46H55N3O5/c1-3-4-6-10-31(2)11-7-5-8-13-36(50)19-15-32-17-22-43(52)45(28-32)54-26-24-33-16-21-42(51)40(27-33)39-30-44(53)38-23-25-49-41(38)14-9-12-34-29-35(46(47)48)18-20-37(34)39/h8,13,16-18,20-23,25,27-29,31,39,46,51-53H,3-7,10-11,14-15,19,24,26,30,47-48H2,1-2H3/p-1/b13-8+,44-38?/t31-,39-/m0/s1.
What are the key properties of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-3-oxotetradec-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,9S)-9-methyl-3-oxotetradec-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 728.95 g/mol, XLogP of 7.94, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-3-oxotetradec-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 162791999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).