(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate

C45H48N3O6- — CID 162994610

IUPAC(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate
SMILESC[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC([O-])=C4C=CN=C4CC#Cc4cc5c(cc43)C=CN[C@H]5N)c2)c1
InChIInChI=1S/C45H49N3O6/c1-29(49)8-5-3-2-4-6-10-34(50)15-12-30-14-17-42(52)44(25-30)54-23-20-31-13-16-41(51)39(24-31)38-28-43(53)35-19-22-47-40(35)11-7-9-32-27-37-33(26-36(32)38)18-21-48-45(37)46/h6,10,13-14,16-19,21-22,24-27,29,38,45,48-49,51-53H,2-5,8,11-12,15,20,23,28,46H2,1H3/p-1/b10-6+,43-35?/t29-,38+,45+/m0/s1
InChIKeyMRBBQNTWXITZFF-JHDNCGMQSA-M
MW726.89 g/mol
LogP6.50
Rot. Bonds15

About (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate

(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate (PubChem CID 162994610) has the molecular formula C45H48N3O6- and a molecular weight of 726.89 g/mol. Its IUPAC name is (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate.

Molecular Properties

Compound Name(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate
PubChem CID162994610
Molecular FormulaC45H48N3O6-
Molecular Weight726.89 g/mol
Exact Mass726.35
IUPAC Name(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate
SMILESC[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC([O-])=C4C=CN=C4CC#Cc4cc5c(cc43)C=CN[C@H]5N)c2)c1
InChIInChI=1S/C45H49N3O6/c1-29(49)8-5-3-2-4-6-10-34(50)15-12-30-14-17-42(52)44(25-30)54-23-20-31-13-16-41(51)39(24-31)38-28-43(53)35-19-22-47-40(35)11-7-9-32-27-37-33(26-36(32)38)18-21-48-45(37)46/h6,10,13-14,16-19,21-22,24-27,29,38,45,48-49,51-53H,2-5,8,11-12,15,20,23,28,46H2,1H3/p-1/b10-6+,43-35?/t29-,38+,45+/m0/s1
InChIKeyMRBBQNTWXITZFF-JHDNCGMQSA-M
XLogP6.50
TPSA160.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.89
LogP ≤ 56.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-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,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate?
The IUPAC name of (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate (CID 162994610) is (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate.
What is the SMILES notation for (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate?
The canonical SMILES for (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate is C[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@@H]3CC([O-])=C4C=CN=C4CC#Cc4cc5c(cc43)C=CN[C@H]5N)c2)c1.
What is the InChIKey of (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate?
The InChIKey is MRBBQNTWXITZFF-JHDNCGMQSA-M. The full InChI is InChI=1S/C45H49N3O6/c1-29(49)8-5-3-2-4-6-10-34(50)15-12-30-14-17-42(52)44(25-30)54-23-20-31-13-16-41(51)39(24-31)38-28-43(53)35-19-22-47-40(35)11-7-9-32-27-37-33(26-36(32)38)18-21-48-45(37)46/h6,10,13-14,16-19,21-22,24-27,29,38,45,48-49,51-53H,2-5,8,11-12,15,20,23,28,46H2,1H3/p-1/b10-6+,43-35?/t29-,38+,45+/m0/s1.
What are the key properties of (12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate?
(12R,19R)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate has a molecular weight of 726.89 g/mol, XLogP of 6.50, 15 rotatable bonds, 5 hydrogen bond donors, and 9 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,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate is sourced from PubChem (CID 162994610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).