18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione

C62H70N4O7 — CID 162839639

About 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione

18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione (PubChem CID 162839639) has the molecular formula C62H70N4O7 and a molecular weight of 983.26 g/mol. Its IUPAC name is 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione.

Molecular Properties

• Compound Name: 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione
• PubChem CID: 162839639
• Molecular Formula: C62H70N4O7
• Molecular Weight: 983.26 g/mol
• Exact Mass: 982.52
• IUPAC Name: 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione
• SMILES: CNCC1C#CC2Nc3[nH]ccc3Cc3cc(ccc3C3(CCCC3)C1O)Cc1cc(cc(OC3CCCC3)c1O)CCC(=O)C(CCO)C(=O)C1C2=Cc2[nH]ccc2C1CC1C=Cc2c(O)cccc2CC1
• InChI: InChI=1S/C62H70N4O7/c1-63-36-42-16-19-52-50-35-53-47(22-27-64-53)49(32-37-11-15-40-7-6-10-54(68)46(40)17-12-37)57(50)59(71)48(23-28-67)55(69)20-14-39-31-44(58(70)56(33-39)73-45-8-2-3-9-45)30-38-13-18-51(62(60(42)72)24-4-5-25-62)43(29-38)34-41-21-26-65-61(41)66-52/h6-7,10,12-13,17-18,21-22,26-27,29,31,33,35,37,42,45,48-49,52,57,60,63-68,70,72H,2-5,8-9,11,14-15,20,23-25,28,30,32,34,36H2,1H3
• InChIKey: GJXBWWDAIREQGI-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 179.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.26
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione?

The IUPAC name of 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione (CID 162839639) is 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione.

What is the SMILES notation for 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione?

The canonical SMILES for 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione is CNCC1C#CC2Nc3[nH]ccc3Cc3cc(ccc3C3(CCCC3)C1O)Cc1cc(cc(OC3CCCC3)c1O)CCC(=O)C(CCO)C(=O)C1C2=Cc2[nH]ccc2C1CC1C=Cc2c(O)cccc2CC1.

What is the InChIKey of 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione?

The InChIKey is GJXBWWDAIREQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70N4O7/c1-63-36-42-16-19-52-50-35-53-47(22-27-64-53)49(32-37-11-15-40-7-6-10-54(68)46(40)17-12-37)57(50)59(71)48(23-28-67)55(69)20-14-39-31-44(58(70)56(33-39)73-45-8-2-3-9-45)30-38-13-18-51(62(60(42)72)24-4-5-25-62)43(29-38)34-41-21-26-65-61(41)66-52/h6-7,10,12-13,17-18,21-22,26-27,29,31,33,35,37,42,45,48-49,52,57,60,63-68,70,72H,2-5,8-9,11,14-15,20,23-25,28,30,32,34,36H2,1H3.

What are the key properties of 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione?

18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione has a molecular weight of 983.26 g/mol, XLogP of 9.61, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[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-38,1'-cyclopentane]-11,13-dione is sourced from PubChem (CID 162839639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).