37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate

C56H64N3O8S2- — CID 163037639

IUPAC37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate
SMILESNC(N)c1cc2c3cc1CSSCC14CC5CC6CCCC6(CC(O)CO)CC5C(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC([O-])=C3C=CN=C3CC#C2)(CC1O)C4
InChIInChI=1S/C56H65N3O8S2/c57-53(58)43-22-35-3-1-5-47-41(13-17-59-47)50(65)24-44-42(35)23-37(43)30-68-69-32-56-25-36-21-38-4-2-15-54(38,26-40(62)29-60)27-46(36)55(31-56,28-52(56)66)16-12-39(61)9-6-33-8-11-49(64)51(20-33)67-18-14-34-7-10-48(63)45(44)19-34/h7-8,10-13,16-17,19-20,22-23,36,38,40,44,46,52-53,60,62-66H,2,4-6,9,14-15,18,21,24-32,57-58H2/p-1
InChIKeyRPWJNMNPHJSCMJ-UHFFFAOYSA-M
MW971.27 g/mol
LogP7.54
Rot. Bonds4

About 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate

37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate (PubChem CID 163037639) has the molecular formula C56H64N3O8S2- and a molecular weight of 971.27 g/mol. Its IUPAC name is 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate.

Molecular Properties

Compound Name37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate
PubChem CID163037639
Molecular FormulaC56H64N3O8S2-
Molecular Weight971.27 g/mol
Exact Mass970.41
IUPAC Name37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate
SMILESNC(N)c1cc2c3cc1CSSCC14CC5CC6CCCC6(CC(O)CO)CC5C(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC([O-])=C3C=CN=C3CC#C2)(CC1O)C4
InChIInChI=1S/C56H65N3O8S2/c57-53(58)43-22-35-3-1-5-47-41(13-17-59-47)50(65)24-44-42(35)23-37(43)30-68-69-32-56-25-36-21-38-4-2-15-54(38,26-40(62)29-60)27-46(36)55(31-56,28-52(56)66)16-12-39(61)9-6-33-8-11-49(64)51(20-33)67-18-14-34-7-10-48(63)45(44)19-34/h7-8,10-13,16-17,19-20,22-23,36,38,40,44,46,52-53,60,62-66H,2,4-6,9,14-15,18,21,24-32,57-58H2/p-1
InChIKeyRPWJNMNPHJSCMJ-UHFFFAOYSA-M
XLogP7.54
TPSA214.91 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500971.27
LogP ≤ 57.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate?
The IUPAC name of 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate (CID 163037639) is 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate.
What is the SMILES notation for 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate?
The canonical SMILES for 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate is NC(N)c1cc2c3cc1CSSCC14CC5CC6CCCC6(CC(O)CO)CC5C(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC([O-])=C3C=CN=C3CC#C2)(CC1O)C4.
What is the InChIKey of 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate?
The InChIKey is RPWJNMNPHJSCMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H65N3O8S2/c57-53(58)43-22-35-3-1-5-47-41(13-17-59-47)50(65)24-44-42(35)23-37(43)30-68-69-32-56-25-36-21-38-4-2-15-54(38,26-40(62)29-60)27-46(36)55(31-56,28-52(56)66)16-12-39(61)9-6-33-8-11-49(64)51(20-33)67-18-14-34-7-10-48(63)45(44)19-34/h7-8,10-13,16-17,19-20,22-23,36,38,40,44,46,52-53,60,62-66H,2,4-6,9,14-15,18,21,24-32,57-58H2/p-1.
What are the key properties of 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate?
37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate has a molecular weight of 971.27 g/mol, XLogP of 7.54, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 37-(diaminomethyl)-23-(2,3-dihydroxypropyl)-3,11,52-trihydroxy-17-oxo-9-oxa-33,34-dithia-44-azadecacyclo[34.13.2.220,31.12,6.110,14.120,31.021,29.023,27.039,50.043,47]hexapentaconta-2,4,6(56),10,12,14(55),18,36(51),37,39(50),43,45,47-tridecaen-40-yn-48-olate is sourced from PubChem (CID 163037639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).