About 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid
5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid (PubChem CID 87688006) has the molecular formula C114H104N6O19
and a molecular weight of 1862.11 g/mol. Its IUPAC name is 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid.
Molecular Properties
| Compound Name | 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid |
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| PubChem CID | 87688006 |
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| Molecular Formula | C114H104N6O19 |
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| Molecular Weight | 1862.11 g/mol |
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| Exact Mass | 1860.74 |
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| IUPAC Name | 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid |
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| SMILES | CC(C)c1c(C(=O)O)c2cc(OC(=O)c3c(C(C)C)n(Cc4ccc(O)cc4)c4cccc(OC(=O)c5c(C(C)C)n(Cc6ccc(O)cc6)c6cc(OC(=O)c7c(C(C)C)n(Cc8ccc(O)cc8)c8c(OC(=O)c9c(C(C)C)n(Cc%10ccccc%10O)c%10ccc(OC(=O)c%11c(C(C)C)n(Cc%12ccccc%12O)c%12cccc(O)c%11%12)cc9%10)cccc78)ccc56)c34)ccc2n1Cc1ccc(O)cc1 |
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| InChI | InChI=1S/C114H104N6O19/c1-61(2)102-94(109(128)129)82-52-77(47-50-84(82)115(102)55-67-30-38-73(121)39-31-67)136-114(134)101-99-87(116(107(101)66(11)12)56-68-32-40-74(122)41-33-68)24-19-28-92(99)138-111(131)95-80-49-46-79(54-88(80)117(103(95)62(3)4)57-69-34-42-75(123)43-35-69)137-110(130)96-81-22-17-29-93(108(81)120(105(96)64(7)8)58-70-36-44-76(124)45-37-70)139-112(132)97-83-53-78(48-51-85(83)118(104(97)63(5)6)59-71-20-13-15-25-89(71)125)135-113(133)100-98-86(23-18-27-91(98)127)119(106(100)65(9)10)60-72-21-14-16-26-90(72)126/h13-54,61-66,121-127H,55-60H2,1-12H3,(H,128,129) |
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| InChIKey | JLVZEBOPCPWEJR-UHFFFAOYSA-N |
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| XLogP | 24.18 |
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| TPSA | 339.99 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 24 |
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| Rotatable Bonds | 29 |
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| Heavy Atoms | 139 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 1862.11 |
| LogP ≤ 5 | 24.18 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid?
The IUPAC name of 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid (CID 87688006) is 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid?
The canonical SMILES for 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid is CC(C)c1c(C(=O)O)c2cc(OC(=O)c3c(C(C)C)n(Cc4ccc(O)cc4)c4cccc(OC(=O)c5c(C(C)C)n(Cc6ccc(O)cc6)c6cc(OC(=O)c7c(C(C)C)n(Cc8ccc(O)cc8)c8c(OC(=O)c9c(C(C)C)n(Cc%10ccccc%10O)c%10ccc(OC(=O)c%11c(C(C)C)n(Cc%12ccccc%12O)c%12cccc(O)c%11%12)cc9%10)cccc78)ccc56)c34)ccc2n1Cc1ccc(O)cc1.
What is the InChIKey of 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid?
The InChIKey is JLVZEBOPCPWEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H104N6O19/c1-61(2)102-94(109(128)129)82-52-77(47-50-84(82)115(102)55-67-30-38-73(121)39-31-67)136-114(134)101-99-87(116(107(101)66(11)12)56-68-32-40-74(122)41-33-68)24-19-28-92(99)138-111(131)95-80-49-46-79(54-88(80)117(103(95)62(3)4)57-69-34-42-75(123)43-35-69)137-110(130)96-81-22-17-29-93(108(81)120(105(96)64(7)8)58-70-36-44-76(124)45-37-70)139-112(132)97-83-53-78(48-51-85(83)118(104(97)63(5)6)59-71-20-13-15-25-89(71)125)135-113(133)100-98-86(23-18-27-91(98)127)119(106(100)65(9)10)60-72-21-14-16-26-90(72)126/h13-54,61-66,121-127H,55-60H2,1-12H3,(H,128,129).
What are the key properties of 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid?
5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid has a molecular weight of 1862.11 g/mol, XLogP of 24.18, 29 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[7-[5-[4-hydroxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(2-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carbonyl]oxy-1-[(4-hydroxyphenyl)methyl]-2-propan-2-ylindole-3-carboxylic acid is sourced from PubChem (CID 87688006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).