(12R,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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

C53H58N3O6- — CID 162990269

IUPAC(12R,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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
SMILESC[C@H](CCC/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)CCc1ccccc1CCO
InChIInChI=1S/C53H59N3O6/c1-35(14-18-38-9-5-6-10-39(38)24-28-57)8-3-2-4-12-42(58)19-15-36-17-21-50(60)52(31-36)62-29-25-37-16-20-49(59)47(30-37)46-34-51(61)43-23-27-55-48(43)13-7-11-40-33-45-41(32-44(40)46)22-26-56-53(45)54/h4-6,9-10,12,16-17,20-21,23,27,30-33,35,46,53,56-57,59-61H,2-3,8,13-15,18-19,22,24-26,28-29,34,54H2,1H3/p-1/b12-4+,51-43?/t35-,46-,53+/m1/s1
InChIKeyNWQKKONFVLIWOO-MCAKGYHQSA-M
MW833.06 g/mol
LogP7.71
Rot. Bonds18

About (12R,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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 162990269) has the molecular formula C53H58N3O6- and a molecular weight of 833.06 g/mol. Its IUPAC name is (12R,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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 CID162990269
Molecular FormulaC53H58N3O6-
Molecular Weight833.06 g/mol
Exact Mass832.43
IUPAC Name(12R,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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
SMILESC[C@H](CCC/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)CCc1ccccc1CCO
InChIInChI=1S/C53H59N3O6/c1-35(14-18-38-9-5-6-10-39(38)24-28-57)8-3-2-4-12-42(58)19-15-36-17-21-50(60)52(31-36)62-29-25-37-16-20-49(59)47(30-37)46-34-51(61)43-23-27-55-48(43)13-7-11-40-33-45-41(32-44(40)46)22-26-56-53(45)54/h4-6,9-10,12,16-17,20-21,23,27,30-33,35,46,53,56-57,59-61H,2-3,8,13-15,18-19,22,24-26,28-29,34,54H2,1H3/p-1/b12-4+,51-43?/t35-,46-,53+/m1/s1
InChIKeyNWQKKONFVLIWOO-MCAKGYHQSA-M
XLogP7.71
TPSA160.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.06
LogP ≤ 57.71
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,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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 162990269) is (12R,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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 C[C@H](CCC/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)CCc1ccccc1CCO.
What is the InChIKey of (12R,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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 NWQKKONFVLIWOO-MCAKGYHQSA-M. The full InChI is InChI=1S/C53H59N3O6/c1-35(14-18-38-9-5-6-10-39(38)24-28-57)8-3-2-4-12-42(58)19-15-36-17-21-50(60)52(31-36)62-29-25-37-16-20-49(59)47(30-37)46-34-51(61)43-23-27-55-48(43)13-7-11-40-33-45-41(32-44(40)46)22-26-56-53(45)54/h4-6,9-10,12,16-17,20-21,23,27,30-33,35,46,53,56-57,59-61H,2-3,8,13-15,18-19,22,24-26,28-29,34,54H2,1H3/p-1/b12-4+,51-43?/t35-,46-,53+/m1/s1.
What are the key properties of (12R,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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 833.06 g/mol, XLogP of 7.71, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,19S)-19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-11-[2-(2-hydroxyethyl)phenyl]-9-methyl-3-oxoundec-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 162990269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).