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

C48H58N3O6- — CID 162793688

IUPAC(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-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
SMILESCCCCCC(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)C[C@H](C)O
InChIInChI=1S/C48H59N3O6/c1-3-4-6-10-33(27-32(2)52)11-7-5-8-13-38(53)19-15-34-17-22-45(55)47(29-34)57-26-24-35-16-21-44(54)42(28-35)41-31-46(56)40-23-25-51-43(40)14-9-12-36-30-37(48(49)50)18-20-39(36)41/h8,13,16-18,20-23,25,28-30,32-33,41,48,52,54-56H,3-7,10-11,14-15,19,24,26-27,31,49-50H2,1-2H3/p-1/b13-8+,46-40?/t32-,33?,41-/m0/s1
InChIKeyXRTXKYNPCVNTTA-VEIKBAQVSA-M
MW773.01 g/mol
LogP7.69
Rot. Bonds20

About (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-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,9R)-9-[(2S)-2-hydroxypropyl]-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 162793688) has the molecular formula C48H58N3O6- and a molecular weight of 773.01 g/mol. Its IUPAC name is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-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,9R)-9-[(2S)-2-hydroxypropyl]-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 CID162793688
Molecular FormulaC48H58N3O6-
Molecular Weight773.01 g/mol
Exact Mass772.43
IUPAC Name(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-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
SMILESCCCCCC(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)C[C@H](C)O
InChIInChI=1S/C48H59N3O6/c1-3-4-6-10-33(27-32(2)52)11-7-5-8-13-38(53)19-15-34-17-22-45(55)47(29-34)57-26-24-35-16-21-44(54)42(28-35)41-31-46(56)40-23-25-51-43(40)14-9-12-36-30-37(48(49)50)18-20-39(36)41/h8,13,16-18,20-23,25,28-30,32-33,41,48,52,54-56H,3-7,10-11,14-15,19,24,26-27,31,49-50H2,1-2H3/p-1/b13-8+,46-40?/t32-,33?,41-/m0/s1
InChIKeyXRTXKYNPCVNTTA-VEIKBAQVSA-M
XLogP7.69
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.01
LogP ≤ 57.69
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 (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-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,9R)-9-[(2S)-2-hydroxypropyl]-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,9R)-9-[(2S)-2-hydroxypropyl]-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 162793688) is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-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,9R)-9-[(2S)-2-hydroxypropyl]-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,9R)-9-[(2S)-2-hydroxypropyl]-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 CCCCCC(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)C[C@H](C)O.
What is the InChIKey of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-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 XRTXKYNPCVNTTA-VEIKBAQVSA-M. The full InChI is InChI=1S/C48H59N3O6/c1-3-4-6-10-33(27-32(2)52)11-7-5-8-13-38(53)19-15-34-17-22-45(55)47(29-34)57-26-24-35-16-21-44(54)42(28-35)41-31-46(56)40-23-25-51-43(40)14-9-12-36-30-37(48(49)50)18-20-39(36)41/h8,13,16-18,20-23,25,28-30,32-33,41,48,52,54-56H,3-7,10-11,14-15,19,24,26-27,31,49-50H2,1-2H3/p-1/b13-8+,46-40?/t32-,33?,41-/m0/s1.
What are the key properties of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-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,9R)-9-[(2S)-2-hydroxypropyl]-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 773.01 g/mol, XLogP of 7.69, 20 rotatable bonds, 5 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)-9-[(2S)-2-hydroxypropyl]-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 162793688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).