(23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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

C47H49N3O5-2 — CID 162799764

About (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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

(23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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 162799764) has the molecular formula C47H49N3O5-2 and a molecular weight of 735.93 g/mol. Its IUPAC name is (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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: (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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: 162799764
• Molecular Formula: C47H49N3O5-2
• Molecular Weight: 735.93 g/mol
• Exact Mass: 735.37
• IUPAC Name: (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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: O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)Cc2cc[nH]c2[N-]CC2=Cc3[n-]ccc3[C@@H](CCCCc3cccc(O)c3)[C@@H]2C(=O)C1
• InChI: InChI=1S/C47H49N3O5/c51-37-11-6-8-30(25-37)7-1-4-14-41-40-18-20-48-42(40)27-36-29-50-47-34(17-19-49-47)22-31-9-5-10-32(21-31)23-35-24-33(15-16-38(52)28-43(53)45(36)41)26-44(46(35)54)55-39-12-2-3-13-39/h5-6,8-11,17-21,24-27,39,41,45,49,51,54H,1-4,7,12-16,22-23,28-29H2/q-2/t41-,45-/m1/s1
• InChIKey: KWBKRQLIAOVHSF-DTDSPBSJSA-N
• XLogP: 9.58
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.93
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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 (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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 162799764) is (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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 (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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 (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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 O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)Cc2cc[nH]c2[N-]CC2=Cc3[n-]ccc3[C@@H](CCCCc3cccc(O)c3)[C@@H]2C(=O)C1.

What is the InChIKey of (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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 KWBKRQLIAOVHSF-DTDSPBSJSA-N. The full InChI is InChI=1S/C47H49N3O5/c51-37-11-6-8-30(25-37)7-1-4-14-41-40-18-20-48-42(40)27-36-29-50-47-34(17-19-49-47)22-31-9-5-10-32(21-31)23-35-24-33(15-16-38(52)28-43(53)45(36)41)26-44(46(35)54)55-39-12-2-3-13-39/h5-6,8-11,17-21,24-27,39,41,45,49,51,54H,1-4,7,12-16,22-23,28-29H2/q-2/t41-,45-/m1/s1.

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

(23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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 735.93 g/mol, XLogP of 9.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-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 162799764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).