23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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

C59H71N5O8 — CID 163123710

IUPAC23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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
SMILESCNCC1=Cc2c(O)ccc3c2C(Cc2c4c(c5c(c2-3)OC(CO)CC5)OC2c3ccc(O)c(c3)OCCC#CC(NCNCC(C)(O)CC(C)C)C2(OCNC2CCCC2)C4)C1c1ccc2c(c1)=CCN=2
InChIInChI=1S/C59H71N5O8/c1-34(2)27-58(3,68)31-61-32-63-51-11-7-8-22-69-50-25-37(13-18-49(50)67)57-59(51,70-33-64-39-9-5-6-10-39)28-46-43-26-45-52(36-12-17-47-35(23-36)20-21-62-47)38(29-60-4)24-44-48(66)19-16-41(53(44)45)54(43)56-42(55(46)72-57)15-14-40(30-65)71-56/h12-13,16-20,23-25,34,39-40,45,51-52,57,60-61,63-68H,5-6,8-10,14-15,21-22,26-33H2,1-4H3
InChIKeyCLKPWAOXDAWROI-UHFFFAOYSA-N
MW978.24 g/mol
LogP5.91
Rot. Bonds15

About 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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

23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 163123710) has the molecular formula C59H71N5O8 and a molecular weight of 978.24 g/mol. Its IUPAC name is 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 Name23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 CID163123710
Molecular FormulaC59H71N5O8
Molecular Weight978.24 g/mol
Exact Mass977.53
IUPAC Name23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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
SMILESCNCC1=Cc2c(O)ccc3c2C(Cc2c4c(c5c(c2-3)OC(CO)CC5)OC2c3ccc(O)c(c3)OCCC#CC(NCNCC(C)(O)CC(C)C)C2(OCNC2CCCC2)C4)C1c1ccc2c(c1)=CCN=2
InChIInChI=1S/C59H71N5O8/c1-34(2)27-58(3,68)31-61-32-63-51-11-7-8-22-69-50-25-37(13-18-49(50)67)57-59(51,70-33-64-39-9-5-6-10-39)28-46-43-26-45-52(36-12-17-47-35(23-36)20-21-62-47)38(29-60-4)24-44-48(66)19-16-41(53(44)45)54(43)56-42(55(46)72-57)15-14-40(30-65)71-56/h12-13,16-20,23-25,34,39-40,45,51-52,57,60-61,63-68H,5-6,8-10,14-15,21-22,26-33H2,1-4H3
InChIKeyCLKPWAOXDAWROI-UHFFFAOYSA-N
XLogP5.91
TPSA178.32 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500978.24
LogP ≤ 55.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 163123710) is 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 CNCC1=Cc2c(O)ccc3c2C(Cc2c4c(c5c(c2-3)OC(CO)CC5)OC2c3ccc(O)c(c3)OCCC#CC(NCNCC(C)(O)CC(C)C)C2(OCNC2CCCC2)C4)C1c1ccc2c(c1)=CCN=2.
What is the InChIKey of 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 CLKPWAOXDAWROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71N5O8/c1-34(2)27-58(3,68)31-61-32-63-51-11-7-8-22-69-50-25-37(13-18-49(50)67)57-59(51,70-33-64-39-9-5-6-10-39)28-46-43-26-45-52(36-12-17-47-35(23-36)20-21-62-47)38(29-60-4)24-44-48(66)19-16-41(53(44)45)54(43)56-42(55(46)72-57)15-14-40(30-65)71-56/h12-13,16-20,23-25,34,39-40,45,51-52,57,60-61,63-68H,5-6,8-10,14-15,21-22,26-33H2,1-4H3.
What are the key properties of 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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?
23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 978.24 g/mol, XLogP of 5.91, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(cyclopentylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(2H-indol-5-yl)-30-(methylaminomethyl)-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 163123710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).