(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-11-(methylamino)-3-oxoundec-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

C43H49N4O5- — CID 162793680

IUPAC(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-11-(methylamino)-3-oxoundec-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
SMILESCNCCCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1
InChIInChI=1S/C43H50N4O5/c1-46-22-7-5-3-2-4-6-10-33(48)16-12-29-14-19-40(50)42(26-29)52-24-21-30-13-18-39(49)37(25-30)36-28-41(51)35-20-23-47-38(35)11-8-9-31-27-32(43(44)45)15-17-34(31)36/h6,10,13-15,17-20,23,25-27,36,43,46,49-51H,2-5,7,11-12,16,21-22,24,28,44-45H2,1H3/p-1/b10-6+,41-35?/t36-/m0/s1
InChIKeyBDXYWRZEPPXSJO-OPSRNEJKSA-M
MW701.89 g/mol
LogP5.72
Rot. Bonds17

About (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-11-(methylamino)-3-oxoundec-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)-11-(methylamino)-3-oxoundec-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 162793680) has the molecular formula C43H49N4O5- and a molecular weight of 701.89 g/mol. Its IUPAC name is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-11-(methylamino)-3-oxoundec-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)-11-(methylamino)-3-oxoundec-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 CID162793680
Molecular FormulaC43H49N4O5-
Molecular Weight701.89 g/mol
Exact Mass701.37
IUPAC Name(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-11-(methylamino)-3-oxoundec-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
SMILESCNCCCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1
InChIInChI=1S/C43H50N4O5/c1-46-22-7-5-3-2-4-6-10-33(48)16-12-29-14-19-40(50)42(26-29)52-24-21-30-13-18-39(49)37(25-30)36-28-41(51)35-20-23-47-38(35)11-8-9-31-27-32(43(44)45)15-17-34(31)36/h6,10,13-15,17-20,23,25-27,36,43,46,49-51H,2-5,7,11-12,16,21-22,24,28,44-45H2,1H3/p-1/b10-6+,41-35?/t36-/m0/s1
InChIKeyBDXYWRZEPPXSJO-OPSRNEJKSA-M
XLogP5.72
TPSA166.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.89
LogP ≤ 55.72
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)-11-(methylamino)-3-oxoundec-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)-11-(methylamino)-3-oxoundec-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)-11-(methylamino)-3-oxoundec-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 162793680) is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-11-(methylamino)-3-oxoundec-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)-11-(methylamino)-3-oxoundec-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)-11-(methylamino)-3-oxoundec-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 CNCCCCCC/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)-11-(methylamino)-3-oxoundec-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 BDXYWRZEPPXSJO-OPSRNEJKSA-M. The full InChI is InChI=1S/C43H50N4O5/c1-46-22-7-5-3-2-4-6-10-33(48)16-12-29-14-19-40(50)42(26-29)52-24-21-30-13-18-39(49)37(25-30)36-28-41(51)35-20-23-47-38(35)11-8-9-31-27-32(43(44)45)15-17-34(31)36/h6,10,13-15,17-20,23,25-27,36,43,46,49-51H,2-5,7,11-12,16,21-22,24,28,44-45H2,1H3/p-1/b10-6+,41-35?/t36-/m0/s1.
What are the key properties of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-11-(methylamino)-3-oxoundec-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)-11-(methylamino)-3-oxoundec-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 701.89 g/mol, XLogP of 5.72, 17 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)-11-(methylamino)-3-oxoundec-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 162793680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).