[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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

C41H44N4O10S — CID 10147243

About [(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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 10147243) has the molecular formula C41H44N4O10S and a molecular weight of 784.89 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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: 10147243
• Molecular Formula: C41H44N4O10S
• Molecular Weight: 784.89 g/mol
• Exact Mass: 784.28
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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: COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OC)C[C@@H]([C@@H]1C#N)N2C)OCO4
• InChI: InChI=1S/C41H44N4O10S/c1-18-10-22-11-24-25(14-42)45-26-15-52-40(48)41(23-13-28(49-5)27(47)12-21(23)8-9-43-41)16-56-39(33(45)32(44(24)4)29(22)37(51-7)34(18)50-6)31-30(26)38-36(53-17-54-38)19(2)35(31)55-20(3)46/h10,12-13,24-26,32-33,39,43,47H,8-9,11,15-17H2,1-7H3/t24-,25-,26-,32+,33?,39+,41+/m0/s1
• InChIKey: HADSHUCJJYFEBT-PYVPRURGSA-N
• XLogP: 4.29
• TPSA: 161.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.89
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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 10147243) is [(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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 COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OC)C[C@@H]([C@@H]1C#N)N2C)OCO4.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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 HADSHUCJJYFEBT-PYVPRURGSA-N. The full InChI is InChI=1S/C41H44N4O10S/c1-18-10-22-11-24-25(14-42)45-26-15-52-40(48)41(23-13-28(49-5)27(47)12-21(23)8-9-43-41)16-56-39(33(45)32(44(24)4)29(22)37(51-7)34(18)50-6)31-30(26)38-36(53-17-54-38)19(2)35(31)55-20(3)46/h10,12-13,24-26,32-33,39,43,47H,8-9,11,15-17H2,1-7H3/t24-,25-,26-,32+,33?,39+,41+/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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 784.89 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-5,6,7'-trimethoxy-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 10147243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).