[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate

C57H66N4O9S2 — CID 162797681

IUPAC[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate
SMILESCOCCCCNCc1c(O)c2c(c3c1CC#Cc1nc(N)ccc1CC1CCC4(Cc5cc(O)cc(OCO)c5-c5ccc6c(c54)OC3C6COC(C)=O)C1)C=CC1NC3CCCC(CSSCC1O2)C3
InChIInChI=1S/C57H66N4O9S2/c1-32(63)67-28-44-40-12-13-41-50-36(23-38(64)24-47(50)68-31-62)26-57-18-17-33(25-57)21-35-11-16-49(58)61-45(35)10-6-9-39-43(27-59-19-3-4-20-66-2)53(65)56-42(51(39)54(44)70-55(40)52(41)57)14-15-46-48(69-56)30-72-71-29-34-7-5-8-37(22-34)60-46/h11-16,23-24,33-34,37,44,46,48,54,59-60,62,64-65H,3-5,7-9,17-22,25-31H2,1-2H3,(H2,58,61)
InChIKeyVFJVLGQMUGWRNU-UHFFFAOYSA-N
MW1015.31 g/mol
LogP8.80
Rot. Bonds11

About [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate

[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate (PubChem CID 162797681) has the molecular formula C57H66N4O9S2 and a molecular weight of 1015.31 g/mol. Its IUPAC name is [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate.

Molecular Properties

Compound Name[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate
PubChem CID162797681
Molecular FormulaC57H66N4O9S2
Molecular Weight1015.31 g/mol
Exact Mass1014.43
IUPAC Name[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate
SMILESCOCCCCNCc1c(O)c2c(c3c1CC#Cc1nc(N)ccc1CC1CCC4(Cc5cc(O)cc(OCO)c5-c5ccc6c(c54)OC3C6COC(C)=O)C1)C=CC1NC3CCCC(CSSCC1O2)C3
InChIInChI=1S/C57H66N4O9S2/c1-32(63)67-28-44-40-12-13-41-50-36(23-38(64)24-47(50)68-31-62)26-57-18-17-33(25-57)21-35-11-16-49(58)61-45(35)10-6-9-39-43(27-59-19-3-4-20-66-2)53(65)56-42(51(39)54(44)70-55(40)52(41)57)14-15-46-48(69-56)30-72-71-29-34-7-5-8-37(22-34)60-46/h11-16,23-24,33-34,37,44,46,48,54,59-60,62,64-65H,3-5,7-9,17-22,25-31H2,1-2H3,(H2,58,61)
InChIKeyVFJVLGQMUGWRNU-UHFFFAOYSA-N
XLogP8.80
TPSA186.88 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.31
LogP ≤ 58.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate?
The IUPAC name of [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate (CID 162797681) is [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate.
What is the SMILES notation for [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate?
The canonical SMILES for [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate is COCCCCNCc1c(O)c2c(c3c1CC#Cc1nc(N)ccc1CC1CCC4(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-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate?
The InChIKey is VFJVLGQMUGWRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66N4O9S2/c1-32(63)67-28-44-40-12-13-41-50-36(23-38(64)24-47(50)68-31-62)26-57-18-17-33(25-57)21-35-11-16-49(58)61-45(35)10-6-9-39-43(27-59-19-3-4-20-66-2)53(65)56-42(51(39)54(44)70-55(40)52(41)57)14-15-46-48(69-56)30-72-71-29-34-7-5-8-37(22-34)60-46/h11-16,23-24,33-34,37,44,46,48,54,59-60,62,64-65H,3-5,7-9,17-22,25-31H2,1-2H3,(H2,58,61).
What are the key properties of [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate?
[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate has a molecular weight of 1015.31 g/mol, XLogP of 8.80, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)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),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate is sourced from PubChem (CID 162797681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).