(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-[[(2S)-2-hydroxypropyl]amino]-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

C52H59N4O6- — CID 162794073

About (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-[[(2S)-2-hydroxypropyl]amino]-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-[[(2S)-2-hydroxypropyl]amino]-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 162794073) has the molecular formula C52H59N4O6- and a molecular weight of 836.07 g/mol. Its IUPAC name is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-[[(2S)-2-hydroxypropyl]amino]-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-[[(2S)-2-hydroxypropyl]amino]-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: 162794073
• Molecular Formula: C52H59N4O6-
• Molecular Weight: 836.07 g/mol
• Exact Mass: 835.44
• IUPAC Name: (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-[[(2S)-2-hydroxypropyl]amino]-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
• SMILES: C[C@H](O)CN[C@H](Cc1ccccc1)[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
• InChI: InChI=1S/C52H60N4O6/c1-34(47(56-33-35(2)57)29-36-11-6-4-7-12-36)10-5-3-8-14-41(58)20-16-37-18-23-49(60)51(30-37)62-27-25-38-17-22-48(59)45(28-38)44-32-50(61)43-24-26-55-46(43)15-9-13-39-31-40(52(53)54)19-21-42(39)44/h4,6-8,11-12,14,17-19,21-24,26,28,30-31,34-35,44,47,52,56-57,59-61H,3,5,10,15-16,20,25,27,29,32-33,53-54H2,1-2H3/p-1/b14-8+,50-43?/t34-,35+,44+,47-/m1/s1
• InChIKey: ZAIQUWKZEMOOQS-ZFQWLEHESA-M
• XLogP: 6.94
• TPSA: 186.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.07
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-[[(2S)-2-hydroxypropyl]amino]-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-[[(2S)-2-hydroxypropyl]amino]-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 162794073) is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-[[(2S)-2-hydroxypropyl]amino]-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-[[(2S)-2-hydroxypropyl]amino]-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-[[(2S)-2-hydroxypropyl]amino]-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](O)CN[C@H](Cc1ccccc1)[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,9R,10R)-10-[[(2S)-2-hydroxypropyl]amino]-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 ZAIQUWKZEMOOQS-ZFQWLEHESA-M. The full InChI is InChI=1S/C52H60N4O6/c1-34(47(56-33-35(2)57)29-36-11-6-4-7-12-36)10-5-3-8-14-41(58)20-16-37-18-23-49(60)51(30-37)62-27-25-38-17-22-48(59)45(28-38)44-32-50(61)43-24-26-55-46(43)15-9-13-39-31-40(52(53)54)19-21-42(39)44/h4,6-8,11-12,14,17-19,21-24,26,28,30-31,34-35,44,47,52,56-57,59-61H,3,5,10,15-16,20,25,27,29,32-33,53-54H2,1-2H3/p-1/b14-8+,50-43?/t34-,35+,44+,47-/m1/s1.

What are the key properties of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-[[(2S)-2-hydroxypropyl]amino]-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-[[(2S)-2-hydroxypropyl]amino]-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 836.07 g/mol, XLogP of 6.94, 20 rotatable bonds, 6 hydrogen bond donors, and 10 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-[[(2S)-2-hydroxypropyl]amino]-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 162794073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).