(12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate

C47H52N3O6- — CID 162801606

IUPAC(12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
SMILESCCCC[C@]1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC([O-])=C5C=CN=C5CC#Cc5cc6c(cc54)CCN[C@@H]6N)c3)c2)CC[C@H](O)C1
InChIInChI=1S/C47H53N3O6/c1-2-3-18-47(20-14-35(52)29-47)19-13-34(51)10-7-30-9-12-43(54)45(25-30)56-23-17-31-8-11-42(53)40(24-31)39-28-44(55)36-16-22-49-41(36)6-4-5-32-27-38-33(26-37(32)39)15-21-50-46(38)48/h8-9,11-13,16,19,22,24-27,35,39,46,50,52-55H,2-3,6-7,10,14-15,17-18,20-21,23,28-29,48H2,1H3/p-1/b19-13+,44-36?/t35-,39+,46-,47-/m0/s1
InChIKeyWCWXRNMAKXWXMD-BBNVTMMKSA-M
MW754.95 g/mol
LogP6.46
Rot. Bonds13

About (12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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 162801606) has the molecular formula C47H52N3O6- and a molecular weight of 754.95 g/mol. Its IUPAC name is (12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
PubChem CID162801606
Molecular FormulaC47H52N3O6-
Molecular Weight754.95 g/mol
Exact Mass754.39
IUPAC Name(12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
SMILESCCCC[C@]1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC([O-])=C5C=CN=C5CC#Cc5cc6c(cc54)CCN[C@@H]6N)c3)c2)CC[C@H](O)C1
InChIInChI=1S/C47H53N3O6/c1-2-3-18-47(20-14-35(52)29-47)19-13-34(51)10-7-30-9-12-43(54)45(25-30)56-23-17-31-8-11-42(53)40(24-31)39-28-44(55)36-16-22-49-41(36)6-4-5-32-27-38-33(26-37(32)39)15-21-50-46(38)48/h8-9,11-13,16,19,22,24-27,35,39,46,50,52-55H,2-3,6-7,10,14-15,17-18,20-21,23,28-29,48H2,1H3/p-1/b19-13+,44-36?/t35-,39+,46-,47-/m0/s1
InChIKeyWCWXRNMAKXWXMD-BBNVTMMKSA-M
XLogP6.46
TPSA160.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.95
LogP ≤ 56.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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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Launch Full Analysis

Related Compounds

[1-Amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate
CID 162791795
[(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate
CID 162791797
[6-(Diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate
CID 162791799
[(1S,2R)-6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate
CID 162791801
16-(Diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxo-11-phenylundec-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 162791803
(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-methyl-3-oxo-11-phenylundec-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 162791805
16-(Diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-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 162791807
(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-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 162791809
3-[4-(Diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(5-hydroxyhexyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162791993
(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162791995
16-(Diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-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 162791997
(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9S)-9-methyl-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 162791999

Frequently Asked Questions

What is the IUPAC name of (12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate (CID 162801606) is (12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate is CCCC[C@]1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC([O-])=C5C=CN=C5CC#Cc5cc6c(cc54)CCN[C@@H]6N)c3)c2)CC[C@H](O)C1.
What is the InChIKey of (12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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 WCWXRNMAKXWXMD-BBNVTMMKSA-M. The full InChI is InChI=1S/C47H53N3O6/c1-2-3-18-47(20-14-35(52)29-47)19-13-34(51)10-7-30-9-12-43(54)45(25-30)56-23-17-31-8-11-42(53)40(24-31)39-28-44(55)36-16-22-49-41(36)6-4-5-32-27-38-33(26-37(32)39)15-21-50-46(38)48/h8-9,11-13,16,19,22,24-27,35,39,46,50,52-55H,2-3,6-7,10,14-15,17-18,20-21,23,28-29,48H2,1H3/p-1/b19-13+,44-36?/t35-,39+,46-,47-/m0/s1.
What are the key properties of (12R,19S)-19-amino-12-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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 754.95 g/mol, XLogP of 6.46, 13 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-[5-[2-[5-[(E)-5-[(1S,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-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 162801606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).