22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol

C53H60N4O8 — CID 163181211

IUPAC22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol
SMILESCNCOC12Cc3c4c(c5c(c3OC1c1ccc(O)c(c1)OCCC#CC2NCNCC(C)(O)CC(C)C)CCC(CO)O5)-c1ccc(O)c2c1C(C4)C(c1ccc3c(c1)=CCN=3)C=C2
InChIInChI=1S/C53H60N4O8/c1-30(2)24-52(3,61)27-55-28-57-46-7-5-6-20-62-45-22-33(9-16-44(45)60)51-53(46,63-29-54-4)25-41-40-23-39-35(31-8-15-42-32(21-31)18-19-56-42)12-13-36-43(59)17-14-37(47(36)39)48(40)50-38(49(41)65-51)11-10-34(26-58)64-50/h8-9,12-18,21-22,30,34-35,39,46,51,54-55,57-61H,6,10-11,19-20,23-29H2,1-4H3
InChIKeyZECVGVCICNJJHC-UHFFFAOYSA-N
MW881.08 g/mol
LogP5.01
Rot. Bonds12

About 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol

22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol (PubChem CID 163181211) has the molecular formula C53H60N4O8 and a molecular weight of 881.08 g/mol. Its IUPAC name is 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol.

Molecular Properties

Compound Name22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol
PubChem CID163181211
Molecular FormulaC53H60N4O8
Molecular Weight881.08 g/mol
Exact Mass880.44
IUPAC Name22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol
SMILESCNCOC12Cc3c4c(c5c(c3OC1c1ccc(O)c(c1)OCCC#CC2NCNCC(C)(O)CC(C)C)CCC(CO)O5)-c1ccc(O)c2c1C(C4)C(c1ccc3c(c1)=CCN=3)C=C2
InChIInChI=1S/C53H60N4O8/c1-30(2)24-52(3,61)27-55-28-57-46-7-5-6-20-62-45-22-33(9-16-44(45)60)51-53(46,63-29-54-4)25-41-40-23-39-35(31-8-15-42-32(21-31)18-19-56-42)12-13-36-43(59)17-14-37(47(36)39)48(40)50-38(49(41)65-51)11-10-34(26-58)64-50/h8-9,12-18,21-22,30,34-35,39,46,51,54-55,57-61H,6,10-11,19-20,23-29H2,1-4H3
InChIKeyZECVGVCICNJJHC-UHFFFAOYSA-N
XLogP5.01
TPSA166.29 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500881.08
LogP ≤ 55.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol?
The IUPAC name of 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol (CID 163181211) is 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol.
What is the SMILES notation for 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol?
The canonical SMILES for 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol is CNCOC12Cc3c4c(c5c(c3OC1c1ccc(O)c(c1)OCCC#CC2NCNCC(C)(O)CC(C)C)CCC(CO)O5)-c1ccc(O)c2c1C(C4)C(c1ccc3c(c1)=CCN=3)C=C2.
What is the InChIKey of 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol?
The InChIKey is ZECVGVCICNJJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N4O8/c1-30(2)24-52(3,61)27-55-28-57-46-7-5-6-20-62-45-22-33(9-16-44(45)60)51-53(46,63-29-54-4)25-41-40-23-39-35(31-8-15-42-32(21-31)18-19-56-42)12-13-36-43(59)17-14-37(47(36)39)48(40)50-38(49(41)65-51)11-10-34(26-58)64-50/h8-9,12-18,21-22,30,34-35,39,46,51,54-55,57-61H,6,10-11,19-20,23-29H2,1-4H3.
What are the key properties of 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol?
22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol has a molecular weight of 881.08 g/mol, XLogP of 5.01, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-23-(methylaminomethoxy)-4,10,17-trioxaoctacyclo[26.7.1.112,16.02,26.03,8.09,25.011,23.032,36]heptatriaconta-1(36),2,8,12(37),13,15,25,30,32,34-decaen-20-yne-15,33-diol is sourced from PubChem (CID 163181211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).