(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

C50H70N4O8 — CID 162926785

About (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

(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 (PubChem CID 162926785) has the molecular formula C50H70N4O8 and a molecular weight of 855.13 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162926785
• Molecular Formula: C50H70N4O8
• Molecular Weight: 855.13 g/mol
• Exact Mass: 854.52
• IUPAC Name: (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
• SMILES: CC[C@@H](CC=O)CC[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](C[C@H](O)OC)C3)c2O)C12CCCC2
• InChI: InChI=1S/C50H70N4O8/c1-6-34(20-26-55)13-15-38-16-18-44(57)50(32-35-14-17-41(56)42(27-35)60-4)23-9-11-37(50)12-10-25-53-47(52-3)54-40-29-39(49(38)21-7-8-22-49)30-43(46(40)59)62-48(33-51-2)24-19-36(31-48)28-45(58)61-5/h14,16-18,26-27,29-30,34,36-38,45,51,56,58-59H,6-9,11-13,15,19-24,28,31-33H2,1-5H3,(H2,52,53,54)/b18-16+/t34-,36+,37+,38-,45-,48-,50+/m1/s1
• InChIKey: OKRBYTXSOGPGEW-BJAQTRQBSA-N
• XLogP: 7.93
• TPSA: 170.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.13
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@@H](CC=O)CC[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](C[C@H](O)OC)C3)c2O)C12CCCC2.

What is the InChIKey of (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?

The InChIKey is OKRBYTXSOGPGEW-BJAQTRQBSA-N. The full InChI is InChI=1S/C50H70N4O8/c1-6-34(20-26-55)13-15-38-16-18-44(57)50(32-35-14-17-41(56)42(27-35)60-4)23-9-11-37(50)12-10-25-53-47(52-3)54-40-29-39(49(38)21-7-8-22-49)30-43(46(40)59)62-48(33-51-2)24-19-36(31-48)28-45(58)61-5/h14,16-18,26-27,29-30,34,36-38,45,51,56,58-59H,6-9,11-13,15,19-24,28,31-33H2,1-5H3,(H2,52,53,54)/b18-16+/t34-,36+,37+,38-,45-,48-,50+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 855.13 g/mol, XLogP of 7.93, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162926785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).