[(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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

C39H40N4O10S — CID 153217990

About [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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

[(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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 153217990) has the molecular formula C39H40N4O10S and a molecular weight of 756.83 g/mol. Its IUPAC name is [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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: [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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: 153217990
• Molecular Formula: C39H40N4O10S
• Molecular Weight: 756.83 g/mol
• Exact Mass: 756.25
• IUPAC Name: [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(O)c3O)C[C@]1(C#N)CN2C)OCO4
• InChI: InChI=1S/C39H40N4O10S/c1-17-8-21-11-38(13-40)14-42(4)29(26(21)32(47)31(17)46)30-36-28-27(35-34(51-16-52-35)18(2)33(28)53-19(3)44)23(43(30)38)12-50-37(48)39(15-54-36)22-10-25(49-5)24(45)9-20(22)6-7-41-39/h8-10,23,29-30,36,41,45-47H,6-7,11-12,14-16H2,1-5H3/t23-,29+,30?,36+,38-,39+/m0/s1
• InChIKey: WNBWLGVAJZIMGT-TVEZTDPYSA-N
• XLogP: 3.69
• TPSA: 183.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.83
LogP ≤ 5	3.69
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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 [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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 153217990) is [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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 [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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 [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(O)c3O)C[C@]1(C#N)CN2C)OCO4.

What is the InChIKey of [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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 WNBWLGVAJZIMGT-TVEZTDPYSA-N. The full InChI is InChI=1S/C39H40N4O10S/c1-17-8-21-11-38(13-40)14-42(4)29(26(21)32(47)31(17)46)30-36-28-27(35-34(51-16-52-35)18(2)33(28)53-19(3)44)23(43(30)38)12-50-37(48)39(15-54-36)22-10-25(49-5)24(45)9-20(22)6-7-41-39/h8-10,23,29-30,36,41,45-47H,6-7,11-12,14-16H2,1-5H3/t23-,29+,30?,36+,38-,39+/m0/s1.

What are the key properties of [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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?

[(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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 756.83 g/mol, XLogP of 3.69, 2 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11R,13R,25R)-11-cyano-5,6,6'-trihydroxy-7'-methoxy-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 153217990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).