[(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

C41H47N3O11S — CID 22871085

About [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

[(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate (PubChem CID 22871085) has the molecular formula C41H47N3O11S and a molecular weight of 789.90 g/mol. Its IUPAC name is [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
• PubChem CID: 22871085
• Molecular Formula: C41H47N3O11S
• Molecular Weight: 789.90 g/mol
• Exact Mass: 789.29
• IUPAC Name: [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
• SMILES: CCOc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]1O)N3C)OCO5)NCC2
• InChI: InChI=1S/C41H47N3O11S/c1-8-51-27-13-21-9-10-42-41(23(21)14-26(27)49-6)16-56-38-30-29(37-36(53-17-54-37)19(3)35(30)55-20(4)45)25(15-52-40(41)48)44-32(38)31-28-22(12-24(39(44)47)43(31)5)11-18(2)34(50-7)33(28)46/h11,13-14,24-25,31-32,38-39,42,46-47H,8-10,12,15-17H2,1-7H3/t24-,25+,31+,32?,38+,39-,41+/m0/s1
• InChIKey: ZAXJVZVRLNDQOA-BDXCTPEESA-N
• XLogP: 4.11
• TPSA: 157.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.90
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
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 [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The IUPAC name of [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate (CID 22871085) is [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate.

What is the SMILES notation for [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The canonical SMILES for [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate is CCOc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]1O)N3C)OCO5)NCC2.

What is the InChIKey of [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The InChIKey is ZAXJVZVRLNDQOA-BDXCTPEESA-N. The full InChI is InChI=1S/C41H47N3O11S/c1-8-51-27-13-21-9-10-42-41(23(21)14-26(27)49-6)16-56-38-30-29(37-36(53-17-54-37)19(3)35(30)55-20(4)45)25(15-52-40(41)48)44-32(38)31-28-22(12-24(39(44)47)43(31)5)11-18(2)34(50-7)33(28)46/h11,13-14,24-25,31-32,38-39,42,46-47H,8-10,12,15-17H2,1-7H3/t24-,25+,31+,32?,38+,39-,41+/m0/s1.

What are the key properties of [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

[(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate has a molecular weight of 789.90 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate is sourced from PubChem (CID 22871085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).