[(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate

C38H38N4O8S — CID 142211718

About [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate

[(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate (PubChem CID 142211718) has the molecular formula C38H38N4O8S and a molecular weight of 710.81 g/mol. Its IUPAC name is [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate
• PubChem CID: 142211718
• Molecular Formula: C38H38N4O8S
• Molecular Weight: 710.81 g/mol
• Exact Mass: 710.24
• IUPAC Name: [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)C1NCC(C2)N2C1[C@@H]1S[C@]3(NCCc4c3[nH]c3ccccc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
• InChI: InChI=1S/C38H38N4O8S/c1-16-11-19-12-20-13-39-28(25(19)30(44)31(16)46-4)29-35-27-26(34-33(48-15-49-34)17(2)32(27)50-18(3)43)24(42(20)29)14-47-37(45)38(51-35)36-22(9-10-40-38)21-7-5-6-8-23(21)41-36/h5-8,11,20,24,28-29,35,39-41,44H,9-10,12-15H2,1-4H3/t20?,24-,28?,29?,35+,38-/m0/s1
• InChIKey: JLXDYWMTZDHTGV-CUVFLGNISA-N
• XLogP: 4.48
• TPSA: 143.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.81
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?

The IUPAC name of [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate (CID 142211718) is [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate.

What is the SMILES notation for [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?

The canonical SMILES for [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate is COc1c(C)cc2c(c1O)C1NCC(C2)N2C1[C@@H]1S[C@]3(NCCc4c3[nH]c3ccccc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3.

What is the InChIKey of [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?

The InChIKey is JLXDYWMTZDHTGV-CUVFLGNISA-N. The full InChI is InChI=1S/C38H38N4O8S/c1-16-11-19-12-20-13-39-28(25(19)30(44)31(16)46-4)29-35-27-26(34-33(48-15-49-34)17(2)32(27)50-18(3)43)24(42(20)29)14-47-37(45)38(51-35)36-22(9-10-40-38)21-7-5-6-8-23(21)41-36/h5-8,11,20,24,28-29,35,39-41,44H,9-10,12-15H2,1-4H3/t20?,24-,28?,29?,35+,38-/m0/s1.

What are the key properties of [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?

[(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate has a molecular weight of 710.81 g/mol, XLogP of 4.48, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,13R,24S)-5-hydroxy-6-methoxy-7,20-dimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate is sourced from PubChem (CID 142211718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).