(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

C55H80N4O7 — CID 162836784

IUPAC(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
SMILESCCCCCCO[C@H](O)C[C@@H]1CC[C@](CNC)(Oc2cc3cc(c2O)N/C(=N/C)NC#CC[C@@H]2CCC[C@]2(Cc2ccc(O)c(OC)c2)C(=O)/C=C\[C@H]2[C@@H](CCCC)CC[C@H]4CCC[C@]342)C1
InChIInChI=1S/C55H80N4O7/c1-6-8-10-11-30-65-50(62)32-39-25-28-53(35-39,37-56-3)66-48-34-43-33-45(51(48)63)59-52(57-4)58-29-14-18-41-16-12-26-54(41,36-38-19-23-46(60)47(31-38)64-5)49(61)24-22-44-40(15-9-7-2)20-21-42-17-13-27-55(42,43)44/h19,22-24,31,33-34,39-42,44,50,56,60,62-63H,6-13,15-18,20-21,25-28,30,32,35-37H2,1-5H3,(H2,57,58,59)/b24-22-/t39-,40-,41-,42+,44-,50-,53-,54+,55+/m0/s1
InChIKeyWEJKXFVOQFCTFD-JXZSJAAJSA-N
MW909.27 g/mol
LogP10.31
Rot. Bonds18

About (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

(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 (PubChem CID 162836784) has the molecular formula C55H80N4O7 and a molecular weight of 909.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162836784
Molecular FormulaC55H80N4O7
Molecular Weight909.27 g/mol
Exact Mass908.60
IUPAC Name(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
SMILESCCCCCCO[C@H](O)C[C@@H]1CC[C@](CNC)(Oc2cc3cc(c2O)N/C(=N/C)NC#CC[C@@H]2CCC[C@]2(Cc2ccc(O)c(OC)c2)C(=O)/C=C\[C@H]2[C@@H](CCCC)CC[C@H]4CCC[C@]342)C1
InChIInChI=1S/C55H80N4O7/c1-6-8-10-11-30-65-50(62)32-39-25-28-53(35-39,37-56-3)66-48-34-43-33-45(51(48)63)59-52(57-4)58-29-14-18-41-16-12-26-54(41,36-38-19-23-46(60)47(31-38)64-5)49(61)24-22-44-40(15-9-7-2)20-21-42-17-13-27-55(42,43)44/h19,22-24,31,33-34,39-42,44,50,56,60,62-63H,6-13,15-18,20-21,25-28,30,32,35-37H2,1-5H3,(H2,57,58,59)/b24-22-/t39-,40-,41-,42+,44-,50-,53-,54+,55+/m0/s1
InChIKeyWEJKXFVOQFCTFD-JXZSJAAJSA-N
XLogP10.31
TPSA153.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.27
LogP ≤ 510.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
CID 163084773
(3R)-3-ethyl-5-[(3R,4E,7R,11R)-20-hydroxy-21-[(1R,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-6-oxospiro[13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraene-2,1'-cyclopentane]-3-yl]pentanal
CID 162824688
(7S,11R)-20-hydroxy-21-[(1S,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methyliminospiro[13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraene-2,1'-cyclopentane]-6-one
CID 163086190
(7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one
CID 163054297
21-[3-(2-cyclohexyloxy-2-hydroxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one
CID 163054295
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCO[C@H](O)C[C@@H]1CC[C@](CNC)(Oc2cc3cc(c2O)N/C(=N/C)NC#CC[C@@H]2CCC[C@]2(Cc2ccc(O)c(OC)c2)C(=O)/C=C\[C@H]2[C@@H](CCCC)CC[C@H]4CCC[C@]342)C1.
What is the InChIKey of (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?
The InChIKey is WEJKXFVOQFCTFD-JXZSJAAJSA-N. The full InChI is InChI=1S/C55H80N4O7/c1-6-8-10-11-30-65-50(62)32-39-25-28-53(35-39,37-56-3)66-48-34-43-33-45(51(48)63)59-52(57-4)58-29-14-18-41-16-12-26-54(41,36-38-19-23-46(60)47(31-38)64-5)49(61)24-22-44-40(15-9-7-2)20-21-42-17-13-27-55(42,43)44/h19,22-24,31,33-34,39-42,44,50,56,60,62-63H,6-13,15-18,20-21,25-28,30,32,35-37H2,1-5H3,(H2,57,58,59)/b24-22-/t39-,40-,41-,42+,44-,50-,53-,54+,55+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 909.27 g/mol, XLogP of 10.31, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162836784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).