36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one

C63H84N4O8 — CID 163102215

IUPAC36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one
SMILESCCC1C=CC2C(C1)C1C=CC(=O)C3(Cc4ccc(O)c(OC)c4)CCCC3CC#CN/C(=N/C)Nc3cc(cc4c3OC#CCC3CC(CNC)(CC3CC(O)OC3CCCCC3)O4)C13CCCC3C2CCCO
InChIInChI=1S/C63H84N4O8/c1-5-41-21-23-48-49(19-12-30-68)51-20-10-28-63(51)46-35-53(59-56(36-46)75-61(40-64-2)38-43(14-13-31-73-59)44(39-61)34-58(71)74-47-17-7-6-8-18-47)67-60(65-3)66-29-11-16-45-15-9-27-62(45,57(70)26-24-52(63)50(48)32-41)37-42-22-25-54(69)55(33-42)72-4/h21-26,33,35-36,41,43-45,47-52,58,64,68-69,71H,5-10,12,14-20,27-28,30,32,34,37-40H2,1-4H3,(H2,65,66,67)
InChIKeyITJMEDACNUVGCC-UHFFFAOYSA-N
MW1025.38 g/mol
LogP10.35
Rot. Bonds13

About 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one

36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one (PubChem CID 163102215) has the molecular formula C63H84N4O8 and a molecular weight of 1025.38 g/mol. Its IUPAC name is 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one.

Molecular Properties

Compound Name36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one
PubChem CID163102215
Molecular FormulaC63H84N4O8
Molecular Weight1025.38 g/mol
Exact Mass1024.63
IUPAC Name36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one
SMILESCCC1C=CC2C(C1)C1C=CC(=O)C3(Cc4ccc(O)c(OC)c4)CCCC3CC#CN/C(=N/C)Nc3cc(cc4c3OC#CCC3CC(CNC)(CC3CC(O)OC3CCCCC3)O4)C13CCCC3C2CCCO
InChIInChI=1S/C63H84N4O8/c1-5-41-21-23-48-49(19-12-30-68)51-20-10-28-63(51)46-35-53(59-56(36-46)75-61(40-64-2)38-43(14-13-31-73-59)44(39-61)34-58(71)74-47-17-7-6-8-18-47)67-60(65-3)66-29-11-16-45-15-9-27-62(45,57(70)26-24-52(63)50(48)32-41)37-42-22-25-54(69)55(33-42)72-4/h21-26,33,35-36,41,43-45,47-52,58,64,68-69,71H,5-10,12,14-20,27-28,30,32,34,37-40H2,1-4H3,(H2,65,66,67)
InChIKeyITJMEDACNUVGCC-UHFFFAOYSA-N
XLogP10.35
TPSA163.13 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.38
LogP ≤ 510.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one with MolForge

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Related Compounds

(2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one
CID 162836030
11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one
CID 162839467
CID 163099744
CID 163099744
(2R,6S,7R,8R,11R,13S,14S,15E,18R,22S)-11-ethyl-31-[(1S,3S)-3-[(2S)-2-hexoxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-30-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-27-methylimino-26,28-diazahexacyclo[27.3.1.02,6.02,14.08,13.018,22]tritriaconta-1(33),15,29,31-tetraen-24-yn-17-one
CID 163095197
CID 162831674
CID 162831674
CID 162831673
CID 162831673
(2S,6R,9S,10S,11E,14R,18S)-9-butyl-26-hydroxy-27-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-14-[(4-hydroxy-3-methoxyphenyl)methyl]-23-methylimino-22,24-diazapentacyclo[23.3.1.02,6.02,10.014,18]nonacosa-1(29),11,25,27-tetraen-20-yn-13-one
CID 162891692
(2S,6R,9S,10R,11E,14R,18S)-9-butyl-27-[(1S,3R)-3-[(2S)-2-hexoxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-26-hydroxy-14-[(4-hydroxy-3-methoxyphenyl)methyl]-23-methylimino-22,24-diazapentacyclo[23.3.1.02,6.02,10.014,18]nonacosa-1(29),11,25,27-tetraen-20-yn-13-one
CID 162836784
(7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
CID 163038362
(3R)-3-ethyl-5-[(3R,4E,7S,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-6-oxospiro[15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yne-2,1'-cyclopentane]-3-yl]pentanal
CID 162926785
(4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
CID 163101158
(3R,4E,7S,11S)-19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[(1R,3R)-3-[2-[[[(2S)-2-hydroxypropyl]amino]methoxy]ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-3-pentylspiro[15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yne-2,1'-cyclopentane]-6-one
CID 163099994

Frequently Asked Questions

What is the IUPAC name of 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one?
The IUPAC name of 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one (CID 163102215) is 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one.
What is the SMILES notation for 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one?
The canonical SMILES for 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one is CCC1C=CC2C(C1)C1C=CC(=O)C3(Cc4ccc(O)c(OC)c4)CCCC3CC#CN/C(=N/C)Nc3cc(cc4c3OC#CCC3CC(CNC)(CC3CC(O)OC3CCCCC3)O4)C13CCCC3C2CCCO.
What is the InChIKey of 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one?
The InChIKey is ITJMEDACNUVGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H84N4O8/c1-5-41-21-23-48-49(19-12-30-68)51-20-10-28-63(51)46-35-53(59-56(36-46)75-61(40-64-2)38-43(14-13-31-73-59)44(39-61)34-58(71)74-47-17-7-6-8-18-47)67-60(65-3)66-29-11-16-45-15-9-27-62(45,57(70)26-24-52(63)50(48)32-41)37-42-22-25-54(69)55(33-42)72-4/h21-26,33,35-36,41,43-45,47-52,58,64,68-69,71H,5-10,12,14-20,27-28,30,32,34,37-40H2,1-4H3,(H2,65,66,67).
What are the key properties of 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one?
36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one has a molecular weight of 1025.38 g/mol, XLogP of 10.35, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one is sourced from PubChem (CID 163102215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).