(12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

C45H50N3O6- — CID 162816803

IUPAC(12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-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#Cc5cc(C(N)N)ccc54)c3)c2)CC[C@H](O)C1
InChIInChI=1S/C45H51N3O6/c1-2-3-19-45(21-16-34(50)28-45)20-15-33(49)11-7-29-9-14-41(52)43(25-29)54-23-18-30-8-13-40(51)38(24-30)37-27-42(53)36-17-22-48-39(36)6-4-5-31-26-32(44(46)47)10-12-35(31)37/h8-10,12-15,17,20,22,24-26,34,37,44,50-53H,2-3,6-7,11,16,18-19,21,23,27-28,46-47H2,1H3/p-1/b20-15+,42-36?/t34-,37+,45+/m0/s1
InChIKeyRQVNRNXIAHFJTP-PSHSQBQZSA-M
MW728.91 g/mol
LogP6.27
Rot. Bonds14

About (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

(12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (PubChem CID 162816803) has the molecular formula C45H50N3O6- and a molecular weight of 728.91 g/mol. Its IUPAC name is (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.

Molecular Properties

Compound Name(12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
PubChem CID162816803
Molecular FormulaC45H50N3O6-
Molecular Weight728.91 g/mol
Exact Mass728.37
IUPAC Name(12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-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#Cc5cc(C(N)N)ccc54)c3)c2)CC[C@H](O)C1
InChIInChI=1S/C45H51N3O6/c1-2-3-19-45(21-16-34(50)28-45)20-15-33(49)11-7-29-9-14-41(52)43(25-29)54-23-18-30-8-13-40(51)38(24-30)37-27-42(53)36-17-22-48-39(36)6-4-5-31-26-32(44(46)47)10-12-35(31)37/h8-10,12-15,17,20,22,24-26,34,37,44,50-53H,2-3,6-7,11,16,18-19,21,23,27-28,46-47H2,1H3/p-1/b20-15+,42-36?/t34-,37+,45+/m0/s1
InChIKeyRQVNRNXIAHFJTP-PSHSQBQZSA-M
XLogP6.27
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.91
LogP ≤ 56.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The IUPAC name of (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (CID 162816803) is (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.
What is the SMILES notation for (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The canonical SMILES for (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-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#Cc5cc(C(N)N)ccc54)c3)c2)CC[C@H](O)C1.
What is the InChIKey of (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The InChIKey is RQVNRNXIAHFJTP-PSHSQBQZSA-M. The full InChI is InChI=1S/C45H51N3O6/c1-2-3-19-45(21-16-34(50)28-45)20-15-33(49)11-7-29-9-14-41(52)43(25-29)54-23-18-30-8-13-40(51)38(24-30)37-27-42(53)36-17-22-48-39(36)6-4-5-31-26-32(44(46)47)10-12-35(31)37/h8-10,12-15,17,20,22,24-26,34,37,44,50-53H,2-3,6-7,11,16,18-19,21,23,27-28,46-47H2,1H3/p-1/b20-15+,42-36?/t34-,37+,45+/m0/s1.
What are the key properties of (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
(12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate has a molecular weight of 728.91 g/mol, XLogP of 6.27, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is sourced from PubChem (CID 162816803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).