(5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione

C58H65N3O8S2 — CID 162795249

About (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione

(5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione (PubChem CID 162795249) has the molecular formula C58H65N3O8S2 and a molecular weight of 996.30 g/mol. Its IUPAC name is (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione.

Molecular Properties

• Compound Name: (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione
• PubChem CID: 162795249
• Molecular Formula: C58H65N3O8S2
• Molecular Weight: 996.30 g/mol
• Exact Mass: 995.42
• IUPAC Name: (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione
• SMILES: NC(N)c1cc2c3cc1CSSCC14CC#CC56CCCC5(CCC(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC(=O)c3cc[nH]c3CC#C2)(CC1O)C4)CC(O)(CO)CC6
• InChI: InChI=1S/C58H65N3O8S2/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/h7-8,10-13,19,24,26-29,45,52-53,61-62,64-65,67-68H,3,5-6,9,14-15,17-18,20-23,25,30-36,59-60H2/b19-12+
• InChIKey: ZOHBLYNUTJGDPT-XDHOZWIPSA-N
• XLogP: 8.61
• TPSA: 212.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	996.30
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione?

The IUPAC name of (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione (CID 162795249) is (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione.

What is the SMILES notation for (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione?

The canonical SMILES for (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione is NC(N)c1cc2c3cc1CSSCC14CC#CC56CCCC5(CCC(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC(=O)c3cc[nH]c3CC#C2)(CC1O)C4)CC(O)(CO)CC6.

What is the InChIKey of (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione?

The InChIKey is ZOHBLYNUTJGDPT-XDHOZWIPSA-N. The full InChI is InChI=1S/C58H65N3O8S2/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/h7-8,10-13,19,24,26-29,45,52-53,61-62,64-65,67-68H,3,5-6,9,14-15,17-18,20-23,25,30-36,59-60H2/b19-12+.

What are the key properties of (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione?

(5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione has a molecular weight of 996.30 g/mol, XLogP of 8.61, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-57-(diaminomethyl)-13,21,49,54-tetrahydroxy-49-(hydroxymethyl)-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),19,21,26(30),27,34,36,57-dodecaen-32,44-diyne-7,25-dione is sourced from PubChem (CID 162795249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).