(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

C51H76N4O9S2 — CID 162824688

IUPAC(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
SMILESCC[C@@H](CC=O)CC[C@@H]1/C=C/C(=O)[C@@]2(Cc3ccc(O)c(OC)c3)CCC[C@H]2CSSCN/C(=N\C)Nc2cc(cc(O[C@]3(CNC)CC[C@H](C[C@H](O)OCCCO)C3)c2O)C12CCCC2
InChIInChI=1S/C51H76N4O9S2/c1-5-35(18-24-57)11-13-38-14-16-45(59)51(31-36-12-15-42(58)43(26-36)62-4)21-8-10-39(51)32-65-66-34-54-48(53-3)55-41-28-40(50(38)19-6-7-20-50)29-44(47(41)61)64-49(33-52-2)22-17-37(30-49)27-46(60)63-25-9-23-56/h12,14-16,24,26,28-29,35,37-39,46,52,56,58,60-61H,5-11,13,17-23,25,27,30-34H2,1-4H3,(H2,53,54,55)/b16-14+/t35-,37-,38-,39+,46-,49-,51-/m1/s1
InChIKeyJSSZVIFQCKYAGS-HVPUSBODSA-N
MW953.32 g/mol
LogP8.67
Rot. Bonds19

About (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

(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 (PubChem CID 162824688) has the molecular formula C51H76N4O9S2 and a molecular weight of 953.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162824688
Molecular FormulaC51H76N4O9S2
Molecular Weight953.32 g/mol
Exact Mass952.51
IUPAC Name(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
SMILESCC[C@@H](CC=O)CC[C@@H]1/C=C/C(=O)[C@@]2(Cc3ccc(O)c(OC)c3)CCC[C@H]2CSSCN/C(=N\C)Nc2cc(cc(O[C@]3(CNC)CC[C@H](C[C@H](O)OCCCO)C3)c2O)C12CCCC2
InChIInChI=1S/C51H76N4O9S2/c1-5-35(18-24-57)11-13-38-14-16-45(59)51(31-36-12-15-42(58)43(26-36)62-4)21-8-10-39(51)32-65-66-34-54-48(53-3)55-41-28-40(50(38)19-6-7-20-50)29-44(47(41)61)64-49(33-52-2)22-17-37(30-49)27-46(60)63-25-9-23-56/h12,14-16,24,26,28-29,35,37-39,46,52,56,58,60-61H,5-11,13,17-23,25,27,30-34H2,1-4H3,(H2,53,54,55)/b16-14+/t35-,37-,38-,39+,46-,49-,51-/m1/s1
InChIKeyJSSZVIFQCKYAGS-HVPUSBODSA-N
XLogP8.67
TPSA191.20 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500953.32
LogP ≤ 58.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
(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
(4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one
CID 163075990
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](CC=O)CC[C@@H]1/C=C/C(=O)[C@@]2(Cc3ccc(O)c(OC)c3)CCC[C@H]2CSSCN/C(=N\C)Nc2cc(cc(O[C@]3(CNC)CC[C@H](C[C@H](O)OCCCO)C3)c2O)C12CCCC2.
What is the InChIKey of (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?
The InChIKey is JSSZVIFQCKYAGS-HVPUSBODSA-N. The full InChI is InChI=1S/C51H76N4O9S2/c1-5-35(18-24-57)11-13-38-14-16-45(59)51(31-36-12-15-42(58)43(26-36)62-4)21-8-10-39(51)32-65-66-34-54-48(53-3)55-41-28-40(50(38)19-6-7-20-50)29-44(47(41)61)64-49(33-52-2)22-17-37(30-49)27-46(60)63-25-9-23-56/h12,14-16,24,26,28-29,35,37-39,46,52,56,58,60-61H,5-11,13,17-23,25,27,30-34H2,1-4H3,(H2,53,54,55)/b16-14+/t35-,37-,38-,39+,46-,49-,51-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 953.32 g/mol, XLogP of 8.67, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162824688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).