(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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

C49H52N3O5- — CID 162791805

IUPAC(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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)CCc1ccccc1
InChIInChI=1S/C49H53N3O5/c1-33(15-16-34-10-5-3-6-11-34)9-4-2-7-13-39(53)21-17-35-19-24-46(55)48(30-35)57-28-26-36-18-23-45(54)43(29-36)42-32-47(56)41-25-27-52-44(41)14-8-12-37-31-38(49(50)51)20-22-40(37)42/h3,5-7,10-11,13,18-20,22-25,27,29-31,33,42,49,54-56H,2,4,9,14-17,21,26,28,32,50-51H2,1H3/p-1/b13-7+,47-41?/t33-,42-/m1/s1
InChIKeyKWMBVUZOEGHVKL-BWGOBZANSA-M
MW762.97 g/mol
LogP7.99
Rot. Bonds17

About (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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

(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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 162791805) has the molecular formula C49H52N3O5- and a molecular weight of 762.97 g/mol. Its IUPAC name is (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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 CID162791805
Molecular FormulaC49H52N3O5-
Molecular Weight762.97 g/mol
Exact Mass762.39
IUPAC Name(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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)CCc1ccccc1
InChIInChI=1S/C49H53N3O5/c1-33(15-16-34-10-5-3-6-11-34)9-4-2-7-13-39(53)21-17-35-19-24-46(55)48(30-35)57-28-26-36-18-23-45(54)43(29-36)42-32-47(56)41-25-27-52-44(41)14-8-12-37-31-38(49(50)51)20-22-40(37)42/h3,5-7,10-11,13,18-20,22-25,27,29-31,33,42,49,54-56H,2,4,9,14-17,21,26,28,32,50-51H2,1H3/p-1/b13-7+,47-41?/t33-,42-/m1/s1
InChIKeyKWMBVUZOEGHVKL-BWGOBZANSA-M
XLogP7.99
TPSA154.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 57.99
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 (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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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Frequently Asked Questions

What is the IUPAC name of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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 (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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 162791805) is (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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 (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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 (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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)CCc1ccccc1.
What is the InChIKey of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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 KWMBVUZOEGHVKL-BWGOBZANSA-M. The full InChI is InChI=1S/C49H53N3O5/c1-33(15-16-34-10-5-3-6-11-34)9-4-2-7-13-39(53)21-17-35-19-24-46(55)48(30-35)57-28-26-36-18-23-45(54)43(29-36)42-32-47(56)41-25-27-52-44(41)14-8-12-37-31-38(49(50)51)20-22-40(37)42/h3,5-7,10-11,13,18-20,22-25,27,29-31,33,42,49,54-56H,2,4,9,14-17,21,26,28,32,50-51H2,1H3/p-1/b13-7+,47-41?/t33-,42-/m1/s1.
What are the key properties of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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?
(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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 762.97 g/mol, XLogP of 7.99, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-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 162791805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).