33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione

C45H47N3O6-2 — CID 163030884

About 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione

33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione (PubChem CID 163030884) has the molecular formula C45H47N3O6-2 and a molecular weight of 725.89 g/mol. Its IUPAC name is 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione.

Molecular Properties

• Compound Name: 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
• PubChem CID: 163030884
• Molecular Formula: C45H47N3O6-2
• Molecular Weight: 725.89 g/mol
• Exact Mass: 725.35
• IUPAC Name: 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
• SMILES: COc1cc2cc(c1O)Cc1cccc(c1)Cc1cc[nH]c1[N-]CC1=Cc3[n-]ccc3C(CCCCc3cccc(O)c3)C1C(=O)C(CCO)C(=O)CC2
• InChI: InChI=1S/C45H47N3O6/c1-54-41-25-31-12-13-40(51)38(16-19-49)44(53)42-34(26-39-36(15-18-46-39)37(42)11-3-2-6-28-7-5-10-35(50)24-28)27-48-45-32(14-17-47-45)21-29-8-4-9-30(20-29)22-33(23-31)43(41)52/h4-5,7-10,14-15,17-18,20,23-26,37-38,42,47,49-50,52H,2-3,6,11-13,16,19,21-22,27H2,1H3/q-2
• InChIKey: DAELHDNTSSTXKZ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

The IUPAC name of 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione (CID 163030884) is 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione.

What is the SMILES notation for 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

The canonical SMILES for 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione is COc1cc2cc(c1O)Cc1cccc(c1)Cc1cc[nH]c1[N-]CC1=Cc3[n-]ccc3C(CCCCc3cccc(O)c3)C1C(=O)C(CCO)C(=O)CC2.

What is the InChIKey of 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

The InChIKey is DAELHDNTSSTXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N3O6/c1-54-41-25-31-12-13-40(51)38(16-19-49)44(53)42-34(26-39-36(15-18-46-39)37(42)11-3-2-6-28-7-5-10-35(50)24-28)27-48-45-32(14-17-47-45)21-29-8-4-9-30(20-29)22-33(23-31)43(41)52/h4-5,7-10,14-15,17-18,20,23-26,37-38,42,47,49-50,52H,2-3,6,11-13,16,19,21-22,27H2,1H3/q-2.

What are the key properties of 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione has a molecular weight of 725.89 g/mol, XLogP of 7.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione is sourced from PubChem (CID 163030884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).