18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione

C66H70N4O9 — CID 162828336

About 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione

18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione (PubChem CID 162828336) has the molecular formula C66H70N4O9 and a molecular weight of 1063.30 g/mol. Its IUPAC name is 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione.

Molecular Properties

• Compound Name: 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione
• PubChem CID: 162828336
• Molecular Formula: C66H70N4O9
• Molecular Weight: 1063.30 g/mol
• Exact Mass: 1062.51
• IUPAC Name: 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione
• SMILES: O=C1CCc2cc(OC3CCCC3)c(O)c(c2)C(O)c2cc3c4cc2-c2ccccc2CCCNCC(C#CC(Nc2[nH]ccc2C3)C2=Cc3[nH]ccc3C(CC3(O)C=Cc5c(O)cccc5CC3)C2C(=O)C1CCO)C(O)C4
• InChI: InChI=1S/C66H70N4O9/c71-28-22-49-58(73)17-14-38-29-53(63(76)60(30-38)79-45-10-2-3-11-45)62(75)51-33-43-31-41-20-26-69-65(41)70-55(16-15-42-37-67-25-6-9-39-7-1-4-12-46(39)50(51)32-44(43)34-59(42)74)52-35-56-48(21-27-68-56)54(61(52)64(49)77)36-66(78)23-18-40-8-5-13-57(72)47(40)19-24-66/h1,4-5,7-8,12-13,19-21,24,26-27,29-30,32-33,35,42,45,49,54-55,59,61-62,67-72,74-76,78H,2-3,6,9-11,14,17-18,22-23,25,28,31,34,36-37H2
• InChIKey: FGBTXMOVSPXYMV-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 220.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1063.30
LogP ≤ 5	8.93
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]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione?

The IUPAC name of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione (CID 162828336) is 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione.

What is the SMILES notation for 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione?

The canonical SMILES for 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione is O=C1CCc2cc(OC3CCCC3)c(O)c(c2)C(O)c2cc3c4cc2-c2ccccc2CCCNCC(C#CC(Nc2[nH]ccc2C3)C2=Cc3[nH]ccc3C(CC3(O)C=Cc5c(O)cccc5CC3)C2C(=O)C1CCO)C(O)C4.

What is the InChIKey of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione?

The InChIKey is FGBTXMOVSPXYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70N4O9/c71-28-22-49-58(73)17-14-38-29-53(63(76)60(30-38)79-45-10-2-3-11-45)62(75)51-33-43-31-41-20-26-69-65(41)70-55(16-15-42-37-67-25-6-9-39-7-1-4-12-46(39)50(51)32-44(43)34-59(42)74)52-35-56-48(21-27-68-56)54(61(52)64(49)77)36-66(78)23-18-40-8-5-13-57(72)47(40)19-24-66/h1,4-5,7-8,12-13,19-21,24,26-27,29-30,32-33,35,42,45,49,54-55,59,61-62,67-72,74-76,78H,2-3,6,9-11,14,17-18,22-23,25,28,31,34,36-37H2.

What are the key properties of 18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione?

18-cyclopentyloxy-9-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione has a molecular weight of 1063.30 g/mol, XLogP of 8.93, 6 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]-19,21,36-trihydroxy-12-(2-hydroxyethyl)-5,33,44,46-tetrazanonacyclo[33.11.2.116,20.122,39.123,38.02,10.04,8.024,29.041,45]henpentaconta-2,4(8),6,16(51),17,19,22,24,26,28,38(50),39(49),41(45),42-tetradecaen-47-yne-11,13-dione is sourced from PubChem (CID 162828336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).