(12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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

C47H52N3O5- — CID 163097314

IUPAC(12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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
SMILESCCCCC1(/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)CCCC1
InChIInChI=1S/C47H53N3O5/c1-2-3-19-47(20-4-5-21-47)22-15-35(51)12-9-31-11-14-43(53)45(27-31)55-25-18-32-10-13-42(52)40(26-32)39-30-44(54)36-17-24-49-41(36)8-6-7-33-29-38-34(28-37(33)39)16-23-50-46(38)48/h10-11,13-15,17,22,24,26-29,39,46,50,52-54H,2-5,8-9,12,16,18-21,23,25,30,48H2,1H3/p-1/b22-15+,44-36?/t39-,46-/m1/s1
InChIKeyYHMFJGAJTMJIDS-ATWUPPQBSA-M
MW738.95 g/mol
LogP7.49
Rot. Bonds13

About (12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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 163097314) has the molecular formula C47H52N3O5- and a molecular weight of 738.95 g/mol. Its IUPAC name is (12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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 CID163097314
Molecular FormulaC47H52N3O5-
Molecular Weight738.95 g/mol
Exact Mass738.39
IUPAC Name(12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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
SMILESCCCCC1(/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)CCCC1
InChIInChI=1S/C47H53N3O5/c1-2-3-19-47(20-4-5-21-47)22-15-35(51)12-9-31-11-14-43(53)45(27-31)55-25-18-32-10-13-42(52)40(26-32)39-30-44(54)36-17-24-49-41(36)8-6-7-33-29-38-34(28-37(33)39)16-23-50-46(38)48/h10-11,13-15,17,22,24,26-29,39,46,50,52-54H,2-5,8-9,12,16,18-21,23,25,30,48H2,1H3/p-1/b22-15+,44-36?/t39-,46-/m1/s1
InChIKeyYHMFJGAJTMJIDS-ATWUPPQBSA-M
XLogP7.49
TPSA140.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.95
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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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Frequently Asked Questions

What is the IUPAC name of (12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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 163097314) is (12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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 CCCCC1(/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)CCCC1.
What is the InChIKey of (12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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 YHMFJGAJTMJIDS-ATWUPPQBSA-M. The full InChI is InChI=1S/C47H53N3O5/c1-2-3-19-47(20-4-5-21-47)22-15-35(51)12-9-31-11-14-43(53)45(27-31)55-25-18-32-10-13-42(52)40(26-32)39-30-44(54)36-17-24-49-41(36)8-6-7-33-29-38-34(28-37(33)39)16-23-50-46(38)48/h10-11,13-15,17,22,24,26-29,39,46,50,52-54H,2-5,8-9,12,16,18-21,23,25,30,48H2,1H3/p-1/b22-15+,44-36?/t39-,46-/m1/s1.
What are the key properties of (12R,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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,19R)-19-amino-12-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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 738.95 g/mol, XLogP of 7.49, 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-[5-[2-[5-[(E)-5-(1-butylcyclopentyl)-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 163097314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).