(1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate

C58H62N3O8S2- — CID 162910327

IUPAC(1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate
SMILESNC(N)c1cc2c3cc1CSSCC14CC#CC56C=CC(O)(CO)CC5(CCC6)CCC(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC([O-])=C3C=CN=C3CC#C2)(CC1O)C4
InChIInChI=1S/C58H63N3O8S2/c59-53(60)44-28-39-4-1-5-47-42(13-24-61-47)50(66)30-45-43(39)29-40(44)32-70-71-36-55-15-2-16-56-17-3-18-57(56,34-58(68,35-62)23-22-56)21-20-54(33-55,31-52(55)67)19-12-41(63)9-6-37-8-11-49(65)51(27-37)69-25-14-38-7-10-48(64)46(45)26-38/h7-8,10-13,19,22-24,26-29,45,52-53,62,64-68H,3,5-6,9,14-15,17-18,20-21,25,30-36,59-60H2/p-1/b19-12+,50-42?
InChIKeyUKJIBIXYZFQABX-AHYFZULUSA-M
MW993.28 g/mol
LogP7.60
Rot. Bonds2

About (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate

(1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate (PubChem CID 162910327) has the molecular formula C58H62N3O8S2- and a molecular weight of 993.28 g/mol. Its IUPAC name is (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate.

Molecular Properties

Compound Name(1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate
PubChem CID162910327
Molecular FormulaC58H62N3O8S2-
Molecular Weight993.28 g/mol
Exact Mass992.40
IUPAC Name(1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate
SMILESNC(N)c1cc2c3cc1CSSCC14CC#CC56C=CC(O)(CO)CC5(CCC6)CCC(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC([O-])=C3C=CN=C3CC#C2)(CC1O)C4
InChIInChI=1S/C58H63N3O8S2/c59-53(60)44-28-39-4-1-5-47-42(13-24-61-47)50(66)30-45-43(39)29-40(44)32-70-71-36-55-15-2-16-56-17-3-18-57(56,34-58(68,35-62)23-22-56)21-20-54(33-55,31-52(55)67)19-12-41(63)9-6-37-8-11-49(65)51(27-37)69-25-14-38-7-10-48(64)46(45)26-38/h7-8,10-13,19,22-24,26-29,45,52-53,62,64-68H,3,5-6,9,14-15,17-18,20-21,25,30-36,59-60H2/p-1/b19-12+,50-42?
InChIKeyUKJIBIXYZFQABX-AHYFZULUSA-M
XLogP7.60
TPSA214.91 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.28
LogP ≤ 57.60
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate?
The IUPAC name of (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate (CID 162910327) is (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate.
What is the SMILES notation for (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate?
The canonical SMILES for (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate is NC(N)c1cc2c3cc1CSSCC14CC#CC56C=CC(O)(CO)CC5(CCC6)CCC(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC([O-])=C3C=CN=C3CC#C2)(CC1O)C4.
What is the InChIKey of (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate?
The InChIKey is UKJIBIXYZFQABX-AHYFZULUSA-M. The full InChI is InChI=1S/C58H63N3O8S2/c59-53(60)44-28-39-4-1-5-47-42(13-24-61-47)50(66)30-45-43(39)29-40(44)32-70-71-36-55-15-2-16-56-17-3-18-57(56,34-58(68,35-62)23-22-56)21-20-54(33-55,31-52(55)67)19-12-41(63)9-6-37-8-11-49(65)51(27-37)69-25-14-38-7-10-48(64)46(45)26-38/h7-8,10-13,19,22-24,26-29,45,52-53,62,64-68H,3,5-6,9,14-15,17-18,20-21,25,30-36,59-60H2/p-1/b19-12+,50-42?.
What are the key properties of (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate?
(1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate has a molecular weight of 993.28 g/mol, XLogP of 7.60, 2 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5E,23S,42R,46S,49S,54S)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-7-oxo-15-oxa-39,40-dithia-29-azadecacyclo[44.4.3.24,42.234,37.14,42.110,14.118,22.01,46.023,35.026,30]hexaconta-5,10(60),11,13,18(59),19,21,25,27,29,34,36,47,57-tetradecaen-32,44-diyn-25-olate is sourced from PubChem (CID 162910327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).