(23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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

C47H51N3O6 — CID 162793629

About (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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

(23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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 162793629) has the molecular formula C47H51N3O6 and a molecular weight of 753.94 g/mol. Its IUPAC name is (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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: (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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: 162793629
• Molecular Formula: C47H51N3O6
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.38
• IUPAC Name: (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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: O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)Cc2cc[nH]c2NCC2=Cc3[nH]ccc3[C@H](C[C@H](O)CCc3cccc(O)c3)[C@@H]2C(=O)C1
• InChI: InChI=1S/C47H51N3O6/c51-36-8-4-5-29(23-36)11-13-37(52)26-41-40-16-18-48-42(40)25-35-28-50-47-33(15-17-49-47)20-30-6-3-7-31(19-30)21-34-22-32(12-14-38(53)27-43(54)45(35)41)24-44(46(34)55)56-39-9-1-2-10-39/h3-8,15-19,22-25,37,39,41,45,48-52,55H,1-2,9-14,20-21,26-28H2/t37-,41+,45-/m1/s1
• InChIKey: XFCFHBKWZFNWLX-KDQYFBNJSA-N
• XLogP: 8.32
• TPSA: 147.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	6
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 (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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 (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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 162793629) is (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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 (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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 (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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 O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)Cc2cc[nH]c2NCC2=Cc3[nH]ccc3[C@H](C[C@H](O)CCc3cccc(O)c3)[C@@H]2C(=O)C1.

What is the InChIKey of (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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 XFCFHBKWZFNWLX-KDQYFBNJSA-N. The full InChI is InChI=1S/C47H51N3O6/c51-36-8-4-5-29(23-36)11-13-37(52)26-41-40-16-18-48-42(40)25-35-28-50-47-33(15-17-49-47)20-30-6-3-7-31(19-30)21-34-22-32(12-14-38(53)27-43(54)45(35)41)24-44(46(34)55)56-39-9-1-2-10-39/h3-8,15-19,22-25,37,39,41,45,48-52,55H,1-2,9-14,20-21,26-28H2/t37-,41+,45-/m1/s1.

What are the key properties of (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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?

(23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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 753.94 g/mol, XLogP of 8.32, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[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 162793629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).