29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate

C49H57N4O6S2- — CID 162795432

IUPAC29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate
SMILESCNCCCCCC12C=CC(=O)CCc3ccc(O)c(c3)OCCc3ccc(O)c(c3)C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc43)CSSCC(C1)C(O)C2
InChIInChI=1S/C49H58N4O6S2/c1-52-19-4-2-3-17-49-18-14-36(54)11-8-31-10-13-44(56)47(23-31)59-21-16-32-9-12-43(55)41(22-32)40-26-45(57)37-15-20-53-42(37)7-5-6-33-24-39(48(50)51)34(25-38(33)40)29-60-61-30-35(27-49)46(58)28-49/h9-10,12-15,18,20,22-25,35,40,46,48,52,55-58H,2-4,7-8,11,16-17,19,21,26-30,50-51H2,1H3/p-1
InChIKeyNPFPKRPQTYBPGB-UHFFFAOYSA-M
MW862.15 g/mol
LogP6.99
Rot. Bonds7

About 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate

29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate (PubChem CID 162795432) has the molecular formula C49H57N4O6S2- and a molecular weight of 862.15 g/mol. Its IUPAC name is 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate.

Molecular Properties

Compound Name29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate
PubChem CID162795432
Molecular FormulaC49H57N4O6S2-
Molecular Weight862.15 g/mol
Exact Mass861.37
IUPAC Name29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate
SMILESCNCCCCCC12C=CC(=O)CCc3ccc(O)c(c3)OCCc3ccc(O)c(c3)C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc43)CSSCC(C1)C(O)C2
InChIInChI=1S/C49H58N4O6S2/c1-52-19-4-2-3-17-49-18-14-36(54)11-8-31-10-13-44(56)47(23-31)59-21-16-32-9-12-43(55)41(22-32)40-26-45(57)37-15-20-53-42(37)7-5-6-33-24-39(48(50)51)34(25-38(33)40)29-60-61-30-35(27-49)46(58)28-49/h9-10,12-15,18,20,22-25,35,40,46,48,52,55-58H,2-4,7-8,11,16-17,19,21,26-30,50-51H2,1H3/p-1
InChIKeyNPFPKRPQTYBPGB-UHFFFAOYSA-M
XLogP6.99
TPSA186.48 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.15
LogP ≤ 56.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate?
The IUPAC name of 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate (CID 162795432) is 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate.
What is the SMILES notation for 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate?
The canonical SMILES for 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate is CNCCCCCC12C=CC(=O)CCc3ccc(O)c(c3)OCCc3ccc(O)c(c3)C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc43)CSSCC(C1)C(O)C2.
What is the InChIKey of 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate?
The InChIKey is NPFPKRPQTYBPGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H58N4O6S2/c1-52-19-4-2-3-17-49-18-14-36(54)11-8-31-10-13-44(56)47(23-31)59-21-16-32-9-12-43(55)41(22-32)40-26-45(57)37-15-20-53-42(37)7-5-6-33-24-39(48(50)51)34(25-38(33)40)29-60-61-30-35(27-49)46(58)28-49/h9-10,12-15,18,20,22-25,35,40,46,48,52,55-58H,2-4,7-8,11,16-17,19,21,26-30,50-51H2,1H3/p-1.
What are the key properties of 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate?
29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate has a molecular weight of 862.15 g/mol, XLogP of 6.99, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 29-(diaminomethyl)-3,11,22-trihydroxy-20-[5-(methylamino)pentyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate is sourced from PubChem (CID 162795432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).