18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione

C₆₂H₇₀N₄O₉ — CID 162972535

About 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione

18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione (PubChem CID 162972535) has the molecular formula C₆₂H₇₀N₄O₉ and a molecular weight of 1015.26 g/mol. Its IUPAC name is 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione.

Molecular Properties

• Compound Name: 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione
• PubChem CID: 162972535
• Molecular Formula: C₆₂H₇₀N₄O₉
• Molecular Weight: 1015.26 g/mol
• Exact Mass: 1014.51
• IUPAC Name: 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione
• SMILES: CC1CCC(C2C#CC3Nc4[nH]ccc4Cc4cc(ccc4CC2O)C(O)c2cc(cc(OC4CCCC4)c2O)CCC(=O)C(CCO)C(=O)C2C3=Cc3[nH]ccc3C2CC2(O)C=Cc3c(O)cccc3CC2)NC1
• InChI: InChI=1S/C62H70N4O9/c1-35-9-14-50(65-34-35)45-13-15-51-47-32-52-44(20-25-63-52)49(33-62(74)22-17-37-5-4-8-53(68)43(37)18-23-62)57(47)60(73)46(21-26-67)54(69)16-10-36-27-48(59(72)56(28-36)75-42-6-2-3-7-42)58(71)39-12-11-38(31-55(45)70)41(29-39)30-40-19-24-64-61(40)66-51/h4-5,8,11-12,18-20,23-25,27-29,32,35,42,45-46,49-51,55,57-58,63-68,70-72,74H,2-3,6-7,9-10,14,16-17,21-22,26,30-31,33-34H2,1H3
• InChIKey: TZLHBKGHXDIIRP-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 220.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.26
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione?

The IUPAC name of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione (CID 162972535) is 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione.

What is the SMILES notation for 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione?

The canonical SMILES for 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione is CC1CCC(C2C#CC3Nc4[nH]ccc4Cc4cc(ccc4CC2O)C(O)c2cc(cc(OC4CCCC4)c2O)CCC(=O)C(CCO)C(=O)C2C3=Cc3[nH]ccc3C2CC2(O)C=Cc3c(O)cccc3CC2)NC1.

What is the InChIKey of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione?

The InChIKey is TZLHBKGHXDIIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70N4O9/c1-35-9-14-50(65-34-35)45-13-15-51-47-32-52-44(20-25-63-52)49(33-62(74)22-17-37-5-4-8-53(68)43(37)18-23-62)57(47)60(73)46(21-26-67)54(69)16-10-36-27-48(59(72)56(28-36)75-42-6-2-3-7-42)58(71)39-12-11-38(31-55(45)70)41(29-39)30-40-19-24-64-61(40)66-51/h4-5,8,11-12,18-20,23-25,27-29,32,35,42,45-46,49-51,55,57-58,63-68,70-72,74H,2-3,6-7,9-10,14,16-17,21-22,26,30-31,33-34H2,1H3.

What are the key properties of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione?

18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione has a molecular weight of 1015.26 g/mol, XLogP of 8.11, 7 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,37-trihydroxy-12-(2-hydroxyethyl)-36-(5-methylpiperidin-2-yl)-5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-11,13-dione is sourced from PubChem (CID 162972535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162972535 — identifiers, structure, computed properties (public domain)

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