25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione

C62H63N3O8-2 — CID 162850215

About 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione

25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione (PubChem CID 162850215) has the molecular formula C62H63N3O8-2 and a molecular weight of 978.20 g/mol. Its IUPAC name is 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione.

Molecular Properties

• Compound Name: 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione
• PubChem CID: 162850215
• Molecular Formula: C62H63N3O8-2
• Molecular Weight: 978.20 g/mol
• Exact Mass: 977.46
• IUPAC Name: 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione
• SMILES: O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc3c(c2)C(C=CC3C(O)Cc2ccccc2)c2cc[nH]c2[N-]CC2=Cc3[n-]ccc3C(CC3(O)C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO
• InChI: InChI=1S/C62H63N3O8/c66-28-23-50-55(68)18-14-39-30-41(59(70)57(33-39)73-43-10-4-5-11-43)29-38-13-15-45-48(56(69)32-37-7-2-1-3-8-37)17-16-46(51(45)31-38)49-22-27-64-61(49)65-36-42-34-53-47(21-26-63-53)52(58(42)60(50)71)35-62(72)24-19-40-9-6-12-54(67)44(40)20-25-62/h1-3,6-9,12-13,15-17,20-22,25-27,30-31,33-34,43,46,48,50,52,56,58,64,66-67,69-70,72H,4-5,10-11,14,18-19,23-24,28-29,32,35-36H2/q-2
• InChIKey: MZVAFHCQEUJBBE-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.20
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione?

The IUPAC name of 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione (CID 162850215) is 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione.

What is the SMILES notation for 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione?

The canonical SMILES for 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione is O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc3c(c2)C(C=CC3C(O)Cc2ccccc2)c2cc[nH]c2[N-]CC2=Cc3[n-]ccc3C(CC3(O)C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO.

What is the InChIKey of 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione?

The InChIKey is MZVAFHCQEUJBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63N3O8/c66-28-23-50-55(68)18-14-39-30-41(59(70)57(33-39)73-43-10-4-5-11-43)29-38-13-15-45-48(56(69)32-37-7-2-1-3-8-37)17-16-46(51(45)31-38)49-22-27-64-61(49)65-36-42-34-53-47(21-26-63-53)52(58(42)60(50)71)35-62(72)24-19-40-9-6-12-54(67)44(40)20-25-62/h1-3,6-9,12-13,15-17,20-22,25-27,30-31,33-34,43,46,48,50,52,56,58,64,66-67,69-70,72H,4-5,10-11,14,18-19,23-24,28-29,32,35-36H2/q-2.

What are the key properties of 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione?

25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione has a molecular weight of 978.20 g/mol, XLogP of 10.35, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 25-cyclopentyloxy-16-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-26-hydroxy-19-(2-hydroxyethyl)-33-(1-hydroxy-2-phenylethyl)-5-aza-7,12-diazanidaheptacyclo[27.6.2.123,27.02,6.09,17.011,15.032,36]octatriaconta-2(6),3,9,11(15),13,23(38),24,26,29(37),30,32(36),34-dodecaene-18,20-dione is sourced from PubChem (CID 162850215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).