[(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate

C31H31N3O9S — CID 174034485

About [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate

[(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate (PubChem CID 174034485) has the molecular formula C31H31N3O9S and a molecular weight of 621.67 g/mol. Its IUPAC name is [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate
• PubChem CID: 174034485
• Molecular Formula: C31H31N3O9S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.18
• IUPAC Name: [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)C1[C@@H]3[C@@H]4SCC(=O)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C(C#N)(C2)CN1C
• InChI: InChI=1S/C31H31N3O9S/c1-13-6-16-7-31(10-32)11-33(4)22(19(16)24(37)25(13)39-5)23-29-21-20(17(34(23)31)8-40-30(38)18(36)9-44-29)28-27(41-12-42-28)14(2)26(21)43-15(3)35/h6,17,22-23,29,37H,7-9,11-12H2,1-5H3/t17?,22?,23-,29-,31?/m1/s1
• InChIKey: KEYBELYDFIRTDF-YLLJOTGRSA-N
• XLogP: 2.80
• TPSA: 147.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate?

The IUPAC name of [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate (CID 174034485) is [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate.

What is the SMILES notation for [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate?

The canonical SMILES for [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate is COc1c(C)cc2c(c1O)C1[C@@H]3[C@@H]4SCC(=O)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C(C#N)(C2)CN1C.

What is the InChIKey of [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate?

The InChIKey is KEYBELYDFIRTDF-YLLJOTGRSA-N. The full InChI is InChI=1S/C31H31N3O9S/c1-13-6-16-7-31(10-32)11-33(4)22(19(16)24(37)25(13)39-5)23-29-21-20(17(34(23)31)8-40-30(38)18(36)9-44-29)28-27(41-12-42-28)14(2)26(21)43-15(3)35/h6,17,22-23,29,37H,7-9,11-12H2,1-5H3/t17?,22?,23-,29-,31?/m1/s1.

What are the key properties of [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate?

[(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate has a molecular weight of 621.67 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-11-cyano-5-hydroxy-6-methoxy-7,20,30-trimethyl-25,26-dioxo-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-hexaen-21-yl] acetate is sourced from PubChem (CID 174034485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).