32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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

C50H55N3O8-2 — CID 162791963

About 32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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 162791963) has the molecular formula C50H55N3O8-2 and a molecular weight of 826.00 g/mol. Its IUPAC name is 32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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: 162791963
• Molecular Formula: C50H55N3O8-2
• Molecular Weight: 826.00 g/mol
• Exact Mass: 825.40
• IUPAC Name: 32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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(OC3CCCC3)c(O)c(c2)C(O)c2ccc(CCCO)c(c2)Cc2cc[nH]c2[N-]CC2=Cc3[n-]ccc3C(CC(O)CCc3cccc(O)c3)C2C(=O)C1
• InChI: InChI=1S/C50H55N3O8/c54-20-4-6-32-12-13-33-24-35(32)25-34-16-18-52-50(34)53-29-36-26-44-41(17-19-51-44)42(27-38(56)14-10-30-5-3-7-37(55)21-30)47(36)45(58)28-39(57)15-11-31-22-43(48(33)59)49(60)46(23-31)61-40-8-1-2-9-40/h3,5,7,12-13,16-19,21-24,26,38,40,42,47-48,52,54-56,59-60H,1-2,4,6,8-11,14-15,20,25,27-29H2/q-2
• InChIKey: WYNQCJBZWMCGPJ-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.00
LogP ≤ 5	7.96
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-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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 162791963) is 32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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(OC3CCCC3)c(O)c(c2)C(O)c2ccc(CCCO)c(c2)Cc2cc[nH]c2[N-]CC2=Cc3[n-]ccc3C(CC(O)CCc3cccc(O)c3)C2C(=O)C1.

What is the InChIKey of 32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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 WYNQCJBZWMCGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N3O8/c54-20-4-6-32-12-13-33-24-35(32)25-34-16-18-52-50(34)53-29-36-26-44-41(17-19-51-44)42(27-38(56)14-10-30-5-3-7-37(55)21-30)47(36)45(58)28-39(57)15-11-31-22-43(48(33)59)49(60)46(23-31)61-40-8-1-2-9-40/h3,5,7,12-13,16-19,21-24,26,38,40,42,47-48,52,54-56,59-60H,1-2,4,6,8-11,14-15,20,25,27-29H2/q-2.

What are the key properties of 32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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 826.00 g/mol, XLogP of 7.96, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-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 162791963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).