(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate

C43H46N3O5- — CID 162794889

IUPAC(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
SMILESCCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC([O-])=C4C=CN=C4CC#Cc4cc5c(cc43)CCN[C@H]5N)c2)c1
InChIInChI=1S/C43H47N3O5/c1-2-3-4-5-6-9-32(47)14-11-28-13-16-40(49)42(24-28)51-22-19-29-12-15-39(48)37(23-29)36-27-41(50)33-18-21-45-38(33)10-7-8-30-26-35-31(25-34(30)36)17-20-46-43(35)44/h6,9,12-13,15-16,18,21,23-26,36,43,46,48-50H,2-5,10-11,14,17,19-20,22,27,44H2,1H3/p-1/b9-6+,41-33?/t36-,43-/m1/s1
InChIKeyMPWBVUAWZLLLDE-MLHQTZGBSA-M
MW684.86 g/mol
LogP6.32
Rot. Bonds13

About (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate

(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate (PubChem CID 162794889) has the molecular formula C43H46N3O5- and a molecular weight of 684.86 g/mol. Its IUPAC name is (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate.

Molecular Properties

Compound Name(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
PubChem CID162794889
Molecular FormulaC43H46N3O5-
Molecular Weight684.86 g/mol
Exact Mass684.34
IUPAC Name(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
SMILESCCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC([O-])=C4C=CN=C4CC#Cc4cc5c(cc43)CCN[C@H]5N)c2)c1
InChIInChI=1S/C43H47N3O5/c1-2-3-4-5-6-9-32(47)14-11-28-13-16-40(49)42(24-28)51-22-19-29-12-15-39(48)37(23-29)36-27-41(50)33-18-21-45-38(33)10-7-8-30-26-35-31(25-34(30)36)17-20-46-43(35)44/h6,9,12-13,15-16,18,21,23-26,36,43,46,48-50H,2-5,10-11,14,17,19-20,22,27,44H2,1H3/p-1/b9-6+,41-33?/t36-,43-/m1/s1
InChIKeyMPWBVUAWZLLLDE-MLHQTZGBSA-M
XLogP6.32
TPSA140.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate?
The IUPAC name of (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate (CID 162794889) is (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate.
What is the SMILES notation for (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate?
The canonical SMILES for (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate is CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC([O-])=C4C=CN=C4CC#Cc4cc5c(cc43)CCN[C@H]5N)c2)c1.
What is the InChIKey of (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate?
The InChIKey is MPWBVUAWZLLLDE-MLHQTZGBSA-M. The full InChI is InChI=1S/C43H47N3O5/c1-2-3-4-5-6-9-32(47)14-11-28-13-16-40(49)42(24-28)51-22-19-29-12-15-39(48)37(23-29)36-27-41(50)33-18-21-45-38(33)10-7-8-30-26-35-31(25-34(30)36)17-20-46-43(35)44/h6,9,12-13,15-16,18,21,23-26,36,43,46,48-50H,2-5,10-11,14,17,19-20,22,27,44H2,1H3/p-1/b9-6+,41-33?/t36-,43-/m1/s1.
What are the key properties of (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate?
(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate has a molecular weight of 684.86 g/mol, XLogP of 6.32, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate is sourced from PubChem (CID 162794889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).