32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione

C53H57N3O7-2 — CID 162793634

About 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione

32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione (PubChem CID 162793634) has the molecular formula C53H57N3O7-2 and a molecular weight of 848.05 g/mol. Its IUPAC name is 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione.

Molecular Properties

• Compound Name: 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
• PubChem CID: 162793634
• Molecular Formula: C53H57N3O7-2
• Molecular Weight: 848.05 g/mol
• Exact Mass: 847.42
• IUPAC Name: 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
• SMILES: O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc(CCO)c(c2)Cc2cc[nH]c2[N-]CC2=Cc3[n-]ccc3C(CC3C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO
• InChI: InChI=1S/C53H57N3O7/c57-22-18-35-12-9-33-24-38(35)29-37-16-20-55-53(37)56-31-40-30-46-43(17-21-54-46)45(27-32-8-13-36-4-3-7-47(59)42(36)14-10-32)50(40)52(62)44(19-23-58)48(60)15-11-34-26-39(25-33)51(61)49(28-34)63-41-5-1-2-6-41/h3-4,7,9-10,12,14,16-17,20-21,24,26,28,30,32,41,44-45,50,55,57-59,61H,1-2,5-6,8,11,13,15,18-19,22-23,25,27,29,31H2/q-2
• InChIKey: OGTMPRQMLTXMIM-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 168.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.05
LogP ≤ 5	8.97
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 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

The IUPAC name of 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione (CID 162793634) is 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione.

What is the SMILES notation for 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

The canonical SMILES for 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione is O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc(CCO)c(c2)Cc2cc[nH]c2[N-]CC2=Cc3[n-]ccc3C(CC3C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO.

What is the InChIKey of 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

The InChIKey is OGTMPRQMLTXMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57N3O7/c57-22-18-35-12-9-33-24-38(35)29-37-16-20-55-53(37)56-31-40-30-46-43(17-21-54-46)45(27-32-8-13-36-4-3-7-47(59)42(36)14-10-32)50(40)52(62)44(19-23-58)48(60)15-11-34-26-39(25-33)51(61)49(28-34)63-41-5-1-2-6-41/h3-4,7,9-10,12,14,16-17,20-21,24,26,28,30,32,41,44-45,50,55,57-59,61H,1-2,5-6,8,11,13,15,18-19,22-23,25,27,29,31H2/q-2.

What are the key properties of 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione has a molecular weight of 848.05 g/mol, XLogP of 8.97, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione is sourced from PubChem (CID 162793634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).