(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

C51H75N5O7 — CID 163099994

IUPAC(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
SMILESCCCCC[C@@H]1/C=C/C(=O)[C@]2(Cc3ccc(O)c(OC)c3)CCC[C@H]2CC#CN/C(=N\C)Nc2cc(cc(O[C@]3(CNC)CC[C@H](CCOCNC[C@H](C)O)C3)c2O)C12CCCC2
InChIInChI=1S/C51H75N5O7/c1-6-7-8-13-40-17-19-46(59)51(32-38-16-18-43(58)44(28-38)61-5)24-11-14-39(51)15-12-26-55-48(53-4)56-42-29-41(50(40)22-9-10-23-50)30-45(47(42)60)63-49(34-52-3)25-20-37(31-49)21-27-62-35-54-33-36(2)57/h16-19,28-30,36-37,39-40,52,54,57-58,60H,6-11,13-15,20-25,27,31-35H2,1-5H3,(H2,53,55,56)/b19-17+/t36-,37+,39-,40+,49+,51-/m0/s1
InChIKeyZTUAQZYGKDOMJZ-ZBRPWBGLSA-N
MW870.19 g/mol
LogP8.09
Rot. Bonds18

About (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

(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 (PubChem CID 163099994) has the molecular formula C51H75N5O7 and a molecular weight of 870.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163099994
Molecular FormulaC51H75N5O7
Molecular Weight870.19 g/mol
Exact Mass869.57
IUPAC Name(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
SMILESCCCCC[C@@H]1/C=C/C(=O)[C@]2(Cc3ccc(O)c(OC)c3)CCC[C@H]2CC#CN/C(=N\C)Nc2cc(cc(O[C@]3(CNC)CC[C@H](CCOCNC[C@H](C)O)C3)c2O)C12CCCC2
InChIInChI=1S/C51H75N5O7/c1-6-7-8-13-40-17-19-46(59)51(32-38-16-18-43(58)44(28-38)61-5)24-11-14-39(51)15-12-26-55-48(53-4)56-42-29-41(50(40)22-9-10-23-50)30-45(47(42)60)63-49(34-52-3)25-20-37(31-49)21-27-62-35-54-33-36(2)57/h16-19,28-30,36-37,39-40,52,54,57-58,60H,6-11,13-15,20-25,27,31-35H2,1-5H3,(H2,53,55,56)/b19-17+/t36-,37+,39-,40+,49+,51-/m0/s1
InChIKeyZTUAQZYGKDOMJZ-ZBRPWBGLSA-N
XLogP8.09
TPSA165.93 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.19
LogP ≤ 58.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 (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 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
(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
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
(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
(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,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
1-[2-hydroxy-5-[1-[(E)-6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]-3-[(1S,3S)-3-[2-[[[(2S)-2-hydroxypropyl]amino]methoxy]ethyl]-1-(methylaminomethyl)cyclopentyl]oxyphenyl]-2-methylguanidine
CID 163099600
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@@H]1/C=C/C(=O)[C@]2(Cc3ccc(O)c(OC)c3)CCC[C@H]2CC#CN/C(=N\C)Nc2cc(cc(O[C@]3(CNC)CC[C@H](CCOCNC[C@H](C)O)C3)c2O)C12CCCC2.
What is the InChIKey of (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?
The InChIKey is ZTUAQZYGKDOMJZ-ZBRPWBGLSA-N. The full InChI is InChI=1S/C51H75N5O7/c1-6-7-8-13-40-17-19-46(59)51(32-38-16-18-43(58)44(28-38)61-5)24-11-14-39(51)15-12-26-55-48(53-4)56-42-29-41(50(40)22-9-10-23-50)30-45(47(42)60)63-49(34-52-3)25-20-37(31-49)21-27-62-35-54-33-36(2)57/h16-19,28-30,36-37,39-40,52,54,57-58,60H,6-11,13-15,20-25,27,31-35H2,1-5H3,(H2,53,55,56)/b19-17+/t36-,37+,39-,40+,49+,51-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 870.19 g/mol, XLogP of 8.09, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163099994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).