29-(diaminomethyl)-3,11-dihydroxy-20-(5-hydroxyhexyl)-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

C49H56N3O6S2- — CID 162797285

IUPAC29-(diaminomethyl)-3,11-dihydroxy-20-(5-hydroxyhexyl)-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
SMILESCC(O)CCCCC12C=CC(=O)CCc3ccc(O)c(c3)OCCc3ccc(O)c(c3)C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc43)CSSCC(CC1)C2
InChIInChI=1S/C49H57N3O6S2/c1-31(53)5-2-3-18-49-19-14-34(28-49)29-59-60-30-36-26-39-35(25-40(36)48(50)51)6-4-7-43-38(16-21-52-43)46(57)27-41(39)42-23-33(9-12-44(42)55)17-22-58-47-24-32(10-13-45(47)56)8-11-37(54)15-20-49/h9-10,12-13,15-16,20-21,23-26,31,34,41,48,53,55-57H,2-3,5,7-8,11,14,17-19,22,27-30,50-51H2,1H3/p-1
InChIKeyNWGXOERDXLVKKV-UHFFFAOYSA-M
MW847.14 g/mol
LogP8.18
Rot. Bonds6

About 29-(diaminomethyl)-3,11-dihydroxy-20-(5-hydroxyhexyl)-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-dihydroxy-20-(5-hydroxyhexyl)-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 162797285) has the molecular formula C49H56N3O6S2- and a molecular weight of 847.14 g/mol. Its IUPAC name is 29-(diaminomethyl)-3,11-dihydroxy-20-(5-hydroxyhexyl)-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-dihydroxy-20-(5-hydroxyhexyl)-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 CID162797285
Molecular FormulaC49H56N3O6S2-
Molecular Weight847.14 g/mol
Exact Mass846.36
IUPAC Name29-(diaminomethyl)-3,11-dihydroxy-20-(5-hydroxyhexyl)-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
SMILESCC(O)CCCCC12C=CC(=O)CCc3ccc(O)c(c3)OCCc3ccc(O)c(c3)C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc43)CSSCC(CC1)C2
InChIInChI=1S/C49H57N3O6S2/c1-31(53)5-2-3-18-49-19-14-34(28-49)29-59-60-30-36-26-39-35(25-40(36)48(50)51)6-4-7-43-38(16-21-52-43)46(57)27-41(39)42-23-33(9-12-44(42)55)17-22-58-47-24-32(10-13-45(47)56)8-11-37(54)15-20-49/h9-10,12-13,15-16,20-21,23-26,31,34,41,48,53,55-57H,2-3,5,7-8,11,14,17-19,22,27-30,50-51H2,1H3/p-1
InChIKeyNWGXOERDXLVKKV-UHFFFAOYSA-M
XLogP8.18
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.14
LogP ≤ 58.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-dihydroxy-20-(5-hydroxyhexyl)-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-dihydroxy-20-(5-hydroxyhexyl)-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-dihydroxy-20-(5-hydroxyhexyl)-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 162797285) is 29-(diaminomethyl)-3,11-dihydroxy-20-(5-hydroxyhexyl)-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-dihydroxy-20-(5-hydroxyhexyl)-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-dihydroxy-20-(5-hydroxyhexyl)-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 CC(O)CCCCC12C=CC(=O)CCc3ccc(O)c(c3)OCCc3ccc(O)c(c3)C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc43)CSSCC(CC1)C2.
What is the InChIKey of 29-(diaminomethyl)-3,11-dihydroxy-20-(5-hydroxyhexyl)-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 NWGXOERDXLVKKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H57N3O6S2/c1-31(53)5-2-3-18-49-19-14-34(28-49)29-59-60-30-36-26-39-35(25-40(36)48(50)51)6-4-7-43-38(16-21-52-43)46(57)27-41(39)42-23-33(9-12-44(42)55)17-22-58-47-24-32(10-13-45(47)56)8-11-37(54)15-20-49/h9-10,12-13,15-16,20-21,23-26,31,34,41,48,53,55-57H,2-3,5,7-8,11,14,17-19,22,27-30,50-51H2,1H3/p-1.
What are the key properties of 29-(diaminomethyl)-3,11-dihydroxy-20-(5-hydroxyhexyl)-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-dihydroxy-20-(5-hydroxyhexyl)-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 847.14 g/mol, XLogP of 8.18, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 29-(diaminomethyl)-3,11-dihydroxy-20-(5-hydroxyhexyl)-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 162797285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).