32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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

C53H57N3O8-2 — CID 163002022

About 32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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 163002022) has the molecular formula C53H57N3O8-2 and a molecular weight of 864.05 g/mol. Its IUPAC name is 32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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: 163002022
• Molecular Formula: C53H57N3O8-2
• Molecular Weight: 864.05 g/mol
• Exact Mass: 863.42
• IUPAC Name: 32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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(CC3(O)C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO
• InChI: InChI=1S/C53H57N3O8/c57-22-16-34-10-8-32-24-37(34)28-36-14-20-55-52(36)56-31-39-29-45-42(15-21-54-45)44(30-53(63)18-12-35-4-3-7-46(59)41(35)13-19-53)49(39)51(62)43(17-23-58)47(60)11-9-33-26-38(25-32)50(61)48(27-33)64-40-5-1-2-6-40/h3-4,7-8,10,13-15,19-21,24,26-27,29,40,43-44,49,55,57-59,61,63H,1-2,5-6,9,11-12,16-18,22-23,25,28,30-31H2/q-2
• InChIKey: RHQBGWVRXLIICV-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.05
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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 163002022) is 32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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(CC3(O)C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO.

What is the InChIKey of 32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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 RHQBGWVRXLIICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57N3O8/c57-22-16-34-10-8-32-24-37(34)28-36-14-20-55-52(36)56-31-39-29-45-42(15-21-54-45)44(30-53(63)18-12-35-4-3-7-46(59)41(35)13-19-53)49(39)51(62)43(17-23-58)47(60)11-9-33-26-38(25-32)50(61)48(27-33)64-40-5-1-2-6-40/h3-4,7-8,10,13-15,19-21,24,26-27,29,40,43-44,49,55,57-59,61,63H,1-2,5-6,9,11-12,16-18,22-23,25,28,30-31H2/q-2.

What are the key properties of 32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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 864.05 g/mol, XLogP of 8.09, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-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 163002022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).