(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(9),7,14,16-pentaen-2-yn-10-one

C52H60N4O6 — CID 162794074

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(9),7,14,16-pentaen-2-yn-10-one

(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(9),7,14,16-pentaen-2-yn-10-one (PubChem CID 162794074) has the molecular formula C52H60N4O6 and a molecular weight of 837.07 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(9),7,14,16-pentaen-2-yn-10-one.

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(9),7,14,16-pentaen-2-yn-10-one
• PubChem CID: 162794074
• Molecular Formula: C52H60N4O6
• Molecular Weight: 837.07 g/mol
• Exact Mass: 836.45
• 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(9),7,14,16-pentaen-2-yn-10-one
• 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)c4cc[nH]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/h4,6-8,11-12,14,17-19,21-24,26,28,30-31,34-35,44,47,52,55-57,59-60H,3,5,10,15-16,20,25,27,29,32-33,53-54H2,1-2H3/b14-8+/t34-,35+,44+,47-/m1/s1
• InChIKey: LOMOEDGSZWGRGY-KJYJEGLPSA-N
• XLogP: 7.72
• TPSA: 183.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.07
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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(9),7,14,16-pentaen-2-yn-10-one?

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(9),7,14,16-pentaen-2-yn-10-one (CID 162794074) 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(9),7,14,16-pentaen-2-yn-10-one.

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(9),7,14,16-pentaen-2-yn-10-one?

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(9),7,14,16-pentaen-2-yn-10-one 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)c4cc[nH]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(9),7,14,16-pentaen-2-yn-10-one?

The InChIKey is LOMOEDGSZWGRGY-KJYJEGLPSA-N. 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/h4,6-8,11-12,14,17-19,21-24,26,28,30-31,34-35,44,47,52,55-57,59-60H,3,5,10,15-16,20,25,27,29,32-33,53-54H2,1-2H3/b14-8+/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(9),7,14,16-pentaen-2-yn-10-one?

(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(9),7,14,16-pentaen-2-yn-10-one has a molecular weight of 837.07 g/mol, XLogP of 7.72, 20 rotatable bonds, 7 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-[[(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(9),7,14,16-pentaen-2-yn-10-one is sourced from PubChem (CID 162794074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).