18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid

C47H60N4O17 — CID 162838536

IUPAC18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid
SMILESCOc1cc(C(=O)OC(O)C2OC3Oc4c(OCN=C(N)NCCCCO)cc(C(=O)O)c5c4CC(C#CCC(O)(C3O)C2O)C(C(O)C(C)C)C(C)N5)c(O)c(OCCc2ccccc2)c1O
InChIInChI=1S/C47H60N4O17/c1-23(2)34(53)32-24(3)51-33-27-19-26(32)13-10-15-47(62)40(56)39(44(61)68-43(60)29-21-30(63-4)36(55)38(35(29)54)64-18-14-25-11-6-5-7-12-25)67-45(41(47)57)66-37(27)31(20-28(33)42(58)59)65-22-50-46(48)49-16-8-9-17-52/h5-7,11-12,20-21,23-24,26,32,34,39-41,44-45,51-57,61-62H,8-9,14-19,22H2,1-4H3,(H,58,59)(H3,48,49,50)
InChIKeyHGLYJNQZCPPBIN-UHFFFAOYSA-N
MW953.01 g/mol
LogP1.18
Rot. Bonds18

About 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid

18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid (PubChem CID 162838536) has the molecular formula C47H60N4O17 and a molecular weight of 953.01 g/mol. Its IUPAC name is 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid.

Molecular Properties

Compound Name18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid
PubChem CID162838536
Molecular FormulaC47H60N4O17
Molecular Weight953.01 g/mol
Exact Mass952.40
IUPAC Name18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid
SMILESCOc1cc(C(=O)OC(O)C2OC3Oc4c(OCN=C(N)NCCCCO)cc(C(=O)O)c5c4CC(C#CCC(O)(C3O)C2O)C(C(O)C(C)C)C(C)N5)c(O)c(OCCc2ccccc2)c1O
InChIInChI=1S/C47H60N4O17/c1-23(2)34(53)32-24(3)51-33-27-19-26(32)13-10-15-47(62)40(56)39(44(61)68-43(60)29-21-30(63-4)36(55)38(35(29)54)64-18-14-25-11-6-5-7-12-25)67-45(41(47)57)66-37(27)31(20-28(33)42(58)59)65-22-50-46(48)49-16-8-9-17-52/h5-7,11-12,20-21,23-24,26,32,34,39-41,44-45,51-57,61-62H,8-9,14-19,22H2,1-4H3,(H,58,59)(H3,48,49,50)
InChIKeyHGLYJNQZCPPBIN-UHFFFAOYSA-N
XLogP1.18
TPSA334.03 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.01
LogP ≤ 51.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid?
The IUPAC name of 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid (CID 162838536) is 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid.
What is the SMILES notation for 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid?
The canonical SMILES for 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid is COc1cc(C(=O)OC(O)C2OC3Oc4c(OCN=C(N)NCCCCO)cc(C(=O)O)c5c4CC(C#CCC(O)(C3O)C2O)C(C(O)C(C)C)C(C)N5)c(O)c(OCCc2ccccc2)c1O.
What is the InChIKey of 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid?
The InChIKey is HGLYJNQZCPPBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N4O17/c1-23(2)34(53)32-24(3)51-33-27-19-26(32)13-10-15-47(62)40(56)39(44(61)68-43(60)29-21-30(63-4)36(55)38(35(29)54)64-18-14-25-11-6-5-7-12-25)67-45(41(47)57)66-37(27)31(20-28(33)42(58)59)65-22-50-46(48)49-16-8-9-17-52/h5-7,11-12,20-21,23-24,26,32,34,39-41,44-45,51-57,61-62H,8-9,14-19,22H2,1-4H3,(H,58,59)(H3,48,49,50).
What are the key properties of 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid?
18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid has a molecular weight of 953.01 g/mol, XLogP of 1.18, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid is sourced from PubChem (CID 162838536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).