(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

C60H88N4O8 — CID 163095197

About (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

(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 (PubChem CID 163095197) has the molecular formula C60H88N4O8 and a molecular weight of 993.38 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163095197
• Molecular Formula: C60H88N4O8
• Molecular Weight: 993.38 g/mol
• Exact Mass: 992.66
• IUPAC Name: (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
• SMILES: 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]4C[C@H](CC)CC[C@@H]4[C@@H](CCCO)[C@@H]4CCC[C@]324)C1
• InChI: InChI=1S/C60H88N4O8/c1-6-8-9-10-31-71-55(68)34-42-25-28-58(37-42,39-61-3)72-53-36-44-35-50(56(53)69)64-57(62-4)63-29-13-16-43-15-11-26-59(43,38-41-20-23-51(66)52(33-41)70-5)54(67)24-22-49-47-32-40(7-2)19-21-45(47)46(17-14-30-65)48-18-12-27-60(44,48)49/h20,22-24,33,35-36,40,42-43,45-49,55,61,65-66,68-69H,6-12,14-19,21,25-28,30-32,34,37-39H2,1-5H3,(H2,62,63,64)/b24-22-/t40-,42-,43+,45-,46-,47+,48+,49+,55+,58+,59-,60-/m1/s1
• InChIKey: GSFVESYUOOLEKT-OLTHUPRASA-N
• XLogP: 10.55
• TPSA: 174.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.38
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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]4C[C@H](CC)CC[C@@H]4[C@@H](CCCO)[C@@H]4CCC[C@]324)C1.

What is the InChIKey of (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?

The InChIKey is GSFVESYUOOLEKT-OLTHUPRASA-N. The full InChI is InChI=1S/C60H88N4O8/c1-6-8-9-10-31-71-55(68)34-42-25-28-58(37-42,39-61-3)72-53-36-44-35-50(56(53)69)64-57(62-4)63-29-13-16-43-15-11-26-59(43,38-41-20-23-51(66)52(33-41)70-5)54(67)24-22-49-47-32-40(7-2)19-21-45(47)46(17-14-30-65)48-18-12-27-60(44,48)49/h20,22-24,33,35-36,40,42-43,45-49,55,61,65-66,68-69H,6-12,14-19,21,25-28,30-32,34,37-39H2,1-5H3,(H2,62,63,64)/b24-22-/t40-,42-,43+,45-,46-,47+,48+,49+,55+,58+,59-,60-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 993.38 g/mol, XLogP of 10.55, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163095197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).