51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione

C66H77N3O8S4 — CID 162828439

About 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione

51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione (PubChem CID 162828439) has the molecular formula C66H77N3O8S4 and a molecular weight of 1168.62 g/mol. Its IUPAC name is 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione.

Molecular Properties

• Compound Name: 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione
• PubChem CID: 162828439
• Molecular Formula: C66H77N3O8S4
• Molecular Weight: 1168.62 g/mol
• Exact Mass: 1167.46
• IUPAC Name: 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione
• SMILES: CC1(O)CCCC2C3Cc4ccccc4C(CO)C2CSSCC2(O)CC4(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C5CC(=O)c6cc[nH]c6CC#Cc6cc(C(N)N)c(cc65)CSSCC2C4)CCC3C1
• InChI: InChI=1S/C66H77N3O8S4/c1-64(75)21-5-9-49-52-28-42-6-2-3-8-48(42)56(34-70)57(49)37-80-81-39-66(76)38-65(22-17-44(52)32-64)23-18-47(71)14-11-40-13-16-60(73)62(27-40)77-25-20-41-12-15-59(72)55(26-41)54-31-61(74)50-19-24-69-58(50)10-4-7-43-29-53(63(67)68)45(30-51(43)54)35-78-79-36-46(66)33-65/h2-3,6,8,12-13,15-16,18-19,23-24,26-27,29-30,44,46,49,52,54,56-57,63,69-70,72-73,75-76H,5,9-11,14,17,20-22,25,28,31-39,67-68H2,1H3
• InChIKey: IYNADBSCSXGRNK-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 212.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.62
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione?

The IUPAC name of 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione (CID 162828439) is 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione.

What is the SMILES notation for 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione?

The canonical SMILES for 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione is CC1(O)CCCC2C3Cc4ccccc4C(CO)C2CSSCC2(O)CC4(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C5CC(=O)c6cc[nH]c6CC#Cc6cc(C(N)N)c(cc65)CSSCC2C4)CCC3C1.

What is the InChIKey of 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione?

The InChIKey is IYNADBSCSXGRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77N3O8S4/c1-64(75)21-5-9-49-52-28-42-6-2-3-8-48(42)56(34-70)57(49)37-80-81-39-66(76)38-65(22-17-44(52)32-64)23-18-47(71)14-11-40-13-16-60(73)62(27-40)77-25-20-41-12-15-59(72)55(26-41)54-31-61(74)50-19-24-69-58(50)10-4-7-43-29-53(63(67)68)45(30-51(43)54)35-78-79-36-46(66)33-65/h2-3,6,8,12-13,15-16,18-19,23-24,26-27,29-30,44,46,49,52,54,56-57,63,69-70,72-73,75-76H,5,9-11,14,17,20-22,25,28,31-39,67-68H2,1H3.

What are the key properties of 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione?

51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione has a molecular weight of 1168.62 g/mol, XLogP of 11.65, 2 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione is sourced from PubChem (CID 162828439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).