[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate

C58H70N4O10S2 — CID 163161688

About [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate

[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate (PubChem CID 163161688) has the molecular formula C58H70N4O10S2 and a molecular weight of 1047.35 g/mol. Its IUPAC name is [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate.

Molecular Properties

• Compound Name: [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate
• PubChem CID: 163161688
• Molecular Formula: C58H70N4O10S2
• Molecular Weight: 1047.35 g/mol
• Exact Mass: 1046.45
• IUPAC Name: [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate
• SMILES: COCCC(CO)CNCc1c(O)c2c(c3c1CC#CC1=C(C=CC(N)N1)CC1CCC4(Cc5cc(O)cc(OCO)c5-c5ccc6c(c54)OC3C6COC(C)=O)C1)C=CC1NC3CCCC(CSSCC1O2)C3
• InChI: InChI=1S/C58H70N4O10S2/c1-32(65)69-28-45-41-10-11-42-51-37(21-39(66)22-48(51)70-31-64)24-58-17-15-33(23-58)19-36-9-14-50(59)62-46(36)8-4-7-40-44(26-60-25-35(27-63)16-18-68-2)54(67)57-43(52(40)55(45)72-56(41)53(42)58)12-13-47-49(71-57)30-74-73-29-34-5-3-6-38(20-34)61-47/h9-14,21-22,33-35,38,45,47,49-50,55,60-64,66-67H,3,5-7,15-20,23-31,59H2,1-2H3
• InChIKey: RGBNVDAUZKPGND-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 206.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1047.35
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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'}

Frequently Asked Questions

What is the IUPAC name of [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate?

The IUPAC name of [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate (CID 163161688) is [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate.

What is the SMILES notation for [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate?

The canonical SMILES for [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate is COCCC(CO)CNCc1c(O)c2c(c3c1CC#CC1=C(C=CC(N)N1)CC1CCC4(Cc5cc(O)cc(OCO)c5-c5ccc6c(c54)OC3C6COC(C)=O)C1)C=CC1NC3CCCC(CSSCC1O2)C3.

What is the InChIKey of [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate?

The InChIKey is RGBNVDAUZKPGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N4O10S2/c1-32(65)69-28-45-41-10-11-42-51-37(21-39(66)22-48(51)70-31-64)24-58-17-15-33(23-58)19-36-9-14-50(59)62-46(36)8-4-7-40-44(26-60-25-35(27-63)16-18-68-2)54(67)57-43(52(40)55(45)72-56(41)53(42)58)12-13-47-49(71-57)30-74-73-29-34-5-3-6-38(20-34)61-47/h9-14,21-22,33-35,38,45,47,49-50,55,60-64,66-67H,3,5-7,15-20,23-31,59H2,1-2H3.

What are the key properties of [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate?

[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate has a molecular weight of 1047.35 g/mol, XLogP of 7.54, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate is sourced from PubChem (CID 163161688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).