[(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

C44H50N4O10S — CID 163674942

About [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

[(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 163674942) has the molecular formula C44H50N4O10S and a molecular weight of 826.97 g/mol. Its IUPAC name is [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• PubChem CID: 163674942
• Molecular Formula: C44H50N4O10S
• Molecular Weight: 826.97 g/mol
• Exact Mass: 826.32
• IUPAC Name: [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• SMILES: CCN1C2CN3C4COC(=O)C5(CSC(c6c(OC(C)=O)c(C)c7c(c64)OCO7)C3c3c(cc(C)c(OC)c3O)C1(C)C2)NC(CO)Cc1c5[nH]c2ccc(OC)cc12
• InChI: InChI=1S/C44H50N4O10S/c1-8-48-24-14-43(48,5)28-11-20(2)36(54-7)35(51)31(28)34-40-33-32(39-38(56-19-57-39)21(3)37(33)58-22(4)50)30(47(34)15-24)17-55-42(52)44(18-59-40)41-27(12-23(16-49)46-44)26-13-25(53-6)9-10-29(26)45-41/h9-11,13,23-24,30,34,40,45-46,49,51H,8,12,14-19H2,1-7H3
• InChIKey: JFVMSEIOVVNLIV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 164.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.97
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The IUPAC name of [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (CID 163674942) is [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

What is the SMILES notation for [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The canonical SMILES for [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is CCN1C2CN3C4COC(=O)C5(CSC(c6c(OC(C)=O)c(C)c7c(c64)OCO7)C3c3c(cc(C)c(OC)c3O)C1(C)C2)NC(CO)Cc1c5[nH]c2ccc(OC)cc12.

What is the InChIKey of [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The InChIKey is JFVMSEIOVVNLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O10S/c1-8-48-24-14-43(48,5)28-11-20(2)36(54-7)35(51)31(28)34-40-33-32(39-38(56-19-57-39)21(3)37(33)58-22(4)50)30(47(34)15-24)17-55-42(52)44(18-59-40)41-27(12-23(16-49)46-44)26-13-25(53-6)9-10-29(26)45-41/h9-11,13,23-24,30,34,40,45-46,49,51H,8,12,14-19H2,1-7H3.

What are the key properties of [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

[(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate has a molecular weight of 826.97 g/mol, XLogP of 5.32, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3'R,9R,11S,14R,26R)-10-ethyl-4-hydroxy-3'-(hydroxymethyl)-5,6'-dimethoxy-6,9,21-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-10,13-diazaheptacyclo[12.9.6.19,11.02,13.03,8.015,23.016,20]triaconta-3(8),4,6,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 163674942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).