(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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

C47H54N3O6- — CID 162792003

IUPAC(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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](O)CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1
InChIInChI=1S/C47H55N3O6/c1-31(51)7-2-3-21-47(22-4-5-23-47)24-18-36(52)14-10-32-12-17-43(54)45(28-32)56-26-20-33-11-16-42(53)40(27-33)39-30-44(55)38-19-25-50-41(38)9-6-8-34-29-35(46(48)49)13-15-37(34)39/h11-13,15-19,24-25,27-29,31,39,46,51,53-55H,2-5,7,9-10,14,20-23,26,30,48-49H2,1H3/p-1/b24-18+,44-38?/t31-,39+/m0/s1
InChIKeyKOQUCTBJHYVPDS-MIABZFHQSA-M
MW756.96 g/mol
LogP7.05
Rot. Bonds16

About (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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 162792003) has the molecular formula C47H54N3O6- and a molecular weight of 756.96 g/mol. Its IUPAC name is (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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 CID162792003
Molecular FormulaC47H54N3O6-
Molecular Weight756.96 g/mol
Exact Mass756.40
IUPAC Name(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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](O)CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1
InChIInChI=1S/C47H55N3O6/c1-31(51)7-2-3-21-47(22-4-5-23-47)24-18-36(52)14-10-32-12-17-43(54)45(28-32)56-26-20-33-11-16-42(53)40(27-33)39-30-44(55)38-19-25-50-41(38)9-6-8-34-29-35(46(48)49)13-15-37(34)39/h11-13,15-19,24-25,27-29,31,39,46,51,53-55H,2-5,7,9-10,14,20-23,26,30,48-49H2,1H3/p-1/b24-18+,44-38?/t31-,39+/m0/s1
InChIKeyKOQUCTBJHYVPDS-MIABZFHQSA-M
XLogP7.05
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.96
LogP ≤ 57.05
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 (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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 162792003) is (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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](O)CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1.
What is the InChIKey of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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 KOQUCTBJHYVPDS-MIABZFHQSA-M. The full InChI is InChI=1S/C47H55N3O6/c1-31(51)7-2-3-21-47(22-4-5-23-47)24-18-36(52)14-10-32-12-17-43(54)45(28-32)56-26-20-33-11-16-42(53)40(27-33)39-30-44(55)38-19-25-50-41(38)9-6-8-34-29-35(46(48)49)13-15-37(34)39/h11-13,15-19,24-25,27-29,31,39,46,51,53-55H,2-5,7,9-10,14,20-23,26,30,48-49H2,1H3/p-1/b24-18+,44-38?/t31-,39+/m0/s1.
What are the key properties of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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 756.96 g/mol, XLogP of 7.05, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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 162792003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).