23-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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

C60H73N5O8 — CID 162837157

IUPAC23-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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(OCNC2CCCCC2)C4)C1c1ccc2[nH]ccc2c1
InChIInChI=1S/C60H73N5O8/c1-35(2)28-59(3,69)32-62-33-64-52-12-8-9-23-70-51-26-38(14-19-50(51)68)58-60(52,71-34-65-40-10-6-5-7-11-40)29-47-44-27-46-53(37-13-18-48-36(24-37)21-22-63-48)39(30-61-4)25-45-49(67)20-17-42(54(45)46)55(44)57-43(56(47)73-58)16-15-41(31-66)72-57/h13-14,17-22,24-26,35,40-41,46,52-53,58,61-69H,5-7,9-11,15-16,23,27-34H2,1-4H3
InChIKeyAOHLSKLCOKWPCW-UHFFFAOYSA-N
MW992.27 g/mol
LogP8.37
Rot. Bonds15

About 23-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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 162837157) has the molecular formula C60H73N5O8 and a molecular weight of 992.27 g/mol. Its IUPAC name is 23-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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 CID162837157
Molecular FormulaC60H73N5O8
Molecular Weight992.27 g/mol
Exact Mass991.55
IUPAC Name23-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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(OCNC2CCCCC2)C4)C1c1ccc2[nH]ccc2c1
InChIInChI=1S/C60H73N5O8/c1-35(2)28-59(3,69)32-62-33-64-52-12-8-9-23-70-51-26-38(14-19-50(51)68)58-60(52,71-34-65-40-10-6-5-7-11-40)29-47-44-27-46-53(37-13-18-48-36(24-37)21-22-63-48)39(30-61-4)25-45-49(67)20-17-42(54(45)46)55(44)57-43(56(47)73-58)16-15-41(31-66)72-57/h13-14,17-22,24-26,35,40-41,46,52-53,58,61-69H,5-7,9-11,15-16,23,27-34H2,1-4H3
InChIKeyAOHLSKLCOKWPCW-UHFFFAOYSA-N
XLogP8.37
TPSA181.75 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500992.27
LogP ≤ 58.37
H-Bond Donors ≤ 59
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 23-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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 162837157) is 23-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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(OCNC2CCCCC2)C4)C1c1ccc2[nH]ccc2c1.
What is the InChIKey of 23-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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 AOHLSKLCOKWPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H73N5O8/c1-35(2)28-59(3,69)32-62-33-64-52-12-8-9-23-70-51-26-38(14-19-50(51)68)58-60(52,71-34-65-40-10-6-5-7-11-40)29-47-44-27-46-53(37-13-18-48-36(24-37)21-22-63-48)39(30-61-4)25-45-49(67)20-17-42(54(45)46)55(44)57-43(56(47)73-58)16-15-41(31-66)72-57/h13-14,17-22,24-26,35,40-41,46,52-53,58,61-69H,5-7,9-11,15-16,23,27-34H2,1-4H3.
What are the key properties of 23-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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 992.27 g/mol, XLogP of 8.37, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(cyclohexylamino)methoxy]-22-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-5-(hydroxymethyl)-29-(1H-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 162837157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).