[16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate

C42H52N4O8S2 — CID 163099665

About [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate

[16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate (PubChem CID 163099665) has the molecular formula C42H52N4O8S2 and a molecular weight of 805.03 g/mol. Its IUPAC name is [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate.

Molecular Properties

• Compound Name: [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate
• PubChem CID: 163099665
• Molecular Formula: C42H52N4O8S2
• Molecular Weight: 805.03 g/mol
• Exact Mass: 804.32
• IUPAC Name: [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate
• SMILES: C/N=C1\NCCC2SSC3CCC4C(OC(C)=O)CC(c5cc(O)c(O)c(OCCc6cccnc6)c5)OC4C3Cc3ccc(O)c(c3)OC3CCCC2(C3)N1
• InChI: InChI=1S/C42H52N4O8S2/c1-24(47)52-34-21-33(27-19-32(49)39(50)36(20-27)51-16-12-25-5-4-14-44-23-25)54-40-29(34)8-10-37-30(40)17-26-7-9-31(48)35(18-26)53-28-6-3-13-42(22-28)38(56-55-37)11-15-45-41(43-2)46-42/h4-5,7,9,14,18-20,23,28-30,33-34,37-38,40,48-50H,3,6,8,10-13,15-17,21-22H2,1-2H3,(H2,43,45,46)
• InChIKey: JRZGYMBGUXJSFT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 163.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.03
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate?

The IUPAC name of [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate (CID 163099665) is [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate.

What is the SMILES notation for [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate?

The canonical SMILES for [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate is C/N=C1\NCCC2SSC3CCC4C(OC(C)=O)CC(c5cc(O)c(O)c(OCCc6cccnc6)c5)OC4C3Cc3ccc(O)c(c3)OC3CCCC2(C3)N1.

What is the InChIKey of [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate?

The InChIKey is JRZGYMBGUXJSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N4O8S2/c1-24(47)52-34-21-33(27-19-32(49)39(50)36(20-27)51-16-12-25-5-4-14-44-23-25)54-40-29(34)8-10-37-30(40)17-26-7-9-31(48)35(18-26)53-28-6-3-13-42(22-28)38(56-55-37)11-15-45-41(43-2)46-42/h4-5,7,9,14,18-20,23,28-30,33-34,37-38,40,48-50H,3,6,8,10-13,15-17,21-22H2,1-2H3,(H2,43,45,46).

What are the key properties of [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate?

[16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate has a molecular weight of 805.03 g/mol, XLogP of 6.61, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate is sourced from PubChem (CID 163099665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).