18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione

C62H65N3O7-2 — CID 162845953

About 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione

18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione (PubChem CID 162845953) has the molecular formula C62H65N3O7-2 and a molecular weight of 964.22 g/mol. Its IUPAC name is 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione.

Molecular Properties

• Compound Name: 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
• PubChem CID: 162845953
• Molecular Formula: C62H65N3O7-2
• Molecular Weight: 964.22 g/mol
• Exact Mass: 963.48
• IUPAC Name: 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
• SMILES: O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc(CC(O)Cc3ccccc3)c(c2)C2CCC([N-]c3[nH]ccc32)C2=Cc3[n-]ccc3C(CC3C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO
• InChI: InChI=1S/C62H65N3O7/c66-28-25-50-57(69)22-16-40-30-43(60(70)58(34-40)72-45-10-4-5-11-45)29-39-14-18-42(35-44(67)31-37-7-2-1-3-8-37)51(33-39)47-20-21-54(65-62-49(47)24-27-64-62)53-36-55-48(23-26-63-55)52(59(53)61(50)71)32-38-13-17-41-9-6-12-56(68)46(41)19-15-38/h1-3,6-9,12,14-15,18-19,23-24,26-27,30,33-34,36,38,44-45,47,50,52,54,59,64,66-68,70H,4-5,10-11,13,16-17,20-22,25,28-29,31-32,35H2/q-2
• InChIKey: MIHFLQHBEDWEPO-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 168.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.22
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

The IUPAC name of 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione (CID 162845953) is 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione.

What is the SMILES notation for 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

The canonical SMILES for 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione is O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc(CC(O)Cc3ccccc3)c(c2)C2CCC([N-]c3[nH]ccc32)C2=Cc3[n-]ccc3C(CC3C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO.

What is the InChIKey of 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

The InChIKey is MIHFLQHBEDWEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65N3O7/c66-28-25-50-57(69)22-16-40-30-43(60(70)58(34-40)72-45-10-4-5-11-45)29-39-14-18-42(35-44(67)31-37-7-2-1-3-8-37)51(33-39)47-20-21-54(65-62-49(47)24-27-64-62)53-36-55-48(23-26-63-55)52(59(53)61(50)71)32-38-13-17-41-9-6-12-56(68)46(41)19-15-38/h1-3,6-9,12,14-15,18-19,23-24,26-27,30,33-34,36,38,44-45,47,50,52,54,59,64,66-68,70H,4-5,10-11,13,16-17,20-22,25,28-29,31-32,35H2/q-2.

What are the key properties of 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione has a molecular weight of 964.22 g/mol, XLogP of 11.29, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-cyclopentyloxy-19-hydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-25-(2-hydroxy-3-phenylpropyl)-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione is sourced from PubChem (CID 162845953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).