methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate

C39H43N3O10S — CID 22832490

About methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate

methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate (PubChem CID 22832490) has the molecular formula C39H43N3O10S and a molecular weight of 745.85 g/mol. Its IUPAC name is methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate
• PubChem CID: 22832490
• Molecular Formula: C39H43N3O10S
• Molecular Weight: 745.85 g/mol
• Exact Mass: 745.27
• IUPAC Name: methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate
• SMILES: COC(=O)c1c(C)c2c(c3c1C1SC[C@@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C[C@@H]4Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]13)N4C)OCO2
• InChI: InChI=1S/C39H43N3O10S/c1-17-9-20-10-21-13-42-23-14-50-38(46)39(22-12-25(47-4)24(43)11-19(22)7-8-40-39)15-53-36(31(42)30(41(21)3)27(20)32(44)33(17)48-5)29-26(37(45)49-6)18(2)34-35(28(23)29)52-16-51-34/h9,11-12,21,23,30-31,36,40,43-44H,7-8,10,13-16H2,1-6H3/t21-,23-,30+,31+,36?,39-/m0/s1
• InChIKey: LAJIHXOZUMBUFB-MIROVNBDSA-N
• XLogP: 3.96
• TPSA: 148.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.85
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate?

The IUPAC name of methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate (CID 22832490) is methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate.

What is the SMILES notation for methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate?

The canonical SMILES for methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate is COC(=O)c1c(C)c2c(c3c1C1SC[C@@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C[C@@H]4Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]13)N4C)OCO2.

What is the InChIKey of methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate?

The InChIKey is LAJIHXOZUMBUFB-MIROVNBDSA-N. The full InChI is InChI=1S/C39H43N3O10S/c1-17-9-20-10-21-13-42-23-14-50-38(46)39(22-12-25(47-4)24(43)11-19(22)7-8-40-39)15-53-36(31(42)30(41(21)3)27(20)32(44)33(17)48-5)29-26(37(45)49-6)18(2)34-35(28(23)29)52-16-51-34/h9,11-12,21,23,30-31,36,40,43-44H,7-8,10,13-16H2,1-6H3/t21-,23-,30+,31+,36?,39-/m0/s1.

What are the key properties of methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate?

methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate has a molecular weight of 745.85 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,11S,14R,26S)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-carboxylate is sourced from PubChem (CID 22832490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).