(5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate

C39H43N3O11S — CID 123604275

About (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate

(5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate (PubChem CID 123604275) has the molecular formula C39H43N3O11S and a molecular weight of 761.85 g/mol. Its IUPAC name is (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate.

Molecular Properties

• Compound Name: (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate
• PubChem CID: 123604275
• Molecular Formula: C39H43N3O11S
• Molecular Weight: 761.85 g/mol
• Exact Mass: 761.26
• IUPAC Name: (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate
• SMILES: COc1cc2c(cc1O)CCNC21CSC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C2C2c3c(cc(C)c(OC)c3O)CC1(O)CN2C)OCO4
• InChI: InChI=1S/C39H43N3O11S/c1-17-9-21-12-38(47)14-41(4)29(26(21)31(45)32(17)49-6)30-36-28-27(35-34(51-16-52-35)18(2)33(28)53-19(3)43)23(42(30)38)13-50-37(46)39(15-54-36)22-11-25(48-5)24(44)10-20(22)7-8-40-39/h9-11,23,29-30,36,40,44-45,47H,7-8,12-16H2,1-6H3
• InChIKey: AXTMWILDQYPJOE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 168.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.85
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate?

The IUPAC name of (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate (CID 123604275) is (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate.

What is the SMILES notation for (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate?

The canonical SMILES for (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate is COc1cc2c(cc1O)CCNC21CSC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C2C2c3c(cc(C)c(OC)c3O)CC1(O)CN2C)OCO4.

What is the InChIKey of (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate?

The InChIKey is AXTMWILDQYPJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O11S/c1-17-9-21-12-38(47)14-41(4)29(26(21)31(45)32(17)49-6)30-36-28-27(35-34(51-16-52-35)18(2)33(28)53-19(3)43)23(42(30)38)13-50-37(46)39(15-54-36)22-11-25(48-5)24(44)10-20(22)7-8-40-39/h9-11,23,29-30,36,40,44-45,47H,7-8,12-16H2,1-6H3.

What are the key properties of (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate?

(5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate has a molecular weight of 761.85 g/mol, XLogP of 3.41, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5,6',11-trihydroxy-6,7'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-isoquinoline]-21-yl) acetate is sourced from PubChem (CID 123604275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).