[9-amino-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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

C60H74N4O9S2 — CID 163172943

About [9-amino-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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 163172943) has the molecular formula C60H74N4O9S2 and a molecular weight of 1059.40 g/mol. Its IUPAC name is [9-amino-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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: 163172943
• Molecular Formula: C60H74N4O9S2
• Molecular Weight: 1059.40 g/mol
• Exact Mass: 1058.49
• IUPAC Name: [9-amino-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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: CCC1=CC2=C(C#CCc3c(CNCC(CO)CCOC)c(O)c4c(c3C3Oc5c(ccc6c5C5(CCC(C2)C5)Cc2cc(O)cc(OC)c2-6)C3COC(C)=O)C=CC2NC3CCCC(CSSCC2O4)C3)NC1N
• InChI: InChI=1S/C60H74N4O9S2/c1-5-37-22-38-20-34-16-18-60(25-34)26-39-23-41(67)24-50(70-4)52(39)44-13-12-43-47(30-71-33(2)66)56(73-57(43)54(44)60)53-42(10-7-11-48(38)64-59(37)61)46(28-62-27-36(29-65)17-19-69-3)55(68)58-45(53)14-15-49-51(72-58)32-75-74-31-35-8-6-9-40(21-35)63-49/h12-15,22-24,34-36,40,47,49,51,56,59,62-65,67-68H,5-6,8-10,16-21,25-32,61H2,1-4H3
• InChIKey: WCSORWMDMIJOKV-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 186.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.40
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-amino-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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 163172943) is [9-amino-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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 CCC1=CC2=C(C#CCc3c(CNCC(CO)CCOC)c(O)c4c(c3C3Oc5c(ccc6c5C5(CCC(C2)C5)Cc2cc(O)cc(OC)c2-6)C3COC(C)=O)C=CC2NC3CCCC(CSSCC2O4)C3)NC1N.

What is the InChIKey of [9-amino-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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 WCSORWMDMIJOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N4O9S2/c1-5-37-22-38-20-34-16-18-60(25-34)26-39-23-41(67)24-50(70-4)52(39)44-13-12-43-47(30-71-33(2)66)56(73-57(43)54(44)60)53-42(10-7-11-48(38)64-59(37)61)46(28-62-27-36(29-65)17-19-69-3)55(68)58-45(53)14-15-49-51(72-58)32-75-74-31-35-8-6-9-40(21-35)63-49/h12-15,22-24,34-36,40,47,49,51,56,59,62-65,67-68H,5-6,8-10,16-21,25-32,61H2,1-4H3.

What are the key properties of [9-amino-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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 1059.40 g/mol, XLogP of 9.00, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [9-amino-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-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 163172943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).