[(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate

C32H33N3O10S — CID 173472016

About [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate

[(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate (PubChem CID 173472016) has the molecular formula C32H33N3O10S and a molecular weight of 651.69 g/mol. Its IUPAC name is [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate
• PubChem CID: 173472016
• Molecular Formula: C32H33N3O10S
• Molecular Weight: 651.69 g/mol
• Exact Mass: 651.19
• IUPAC Name: [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@H](OC=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@@H](C2)N1C
• InChI: InChI=1S/C32H33N3O10S/c1-13-6-16-7-17-18(8-33)35-19-9-41-32(39)20(42-11-36)10-46-31(25(35)24(34(17)4)21(16)26(38)27(13)40-5)23-22(19)30-29(43-12-44-30)14(2)28(23)45-15(3)37/h6,11,17-20,24-25,31,38H,7,9-10,12H2,1-5H3/t17-,18+,19+,20+,24+,25?,31-/m1/s1
• InChIKey: DMSVZTCGFRSWGL-XOLPFECXSA-N
• XLogP: 2.77
• TPSA: 157.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.69
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate?

The IUPAC name of [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate (CID 173472016) is [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate.

What is the SMILES notation for [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate?

The canonical SMILES for [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@H](OC=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@@H](C2)N1C.

What is the InChIKey of [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate?

The InChIKey is DMSVZTCGFRSWGL-XOLPFECXSA-N. The full InChI is InChI=1S/C32H33N3O10S/c1-13-6-16-7-17-18(8-33)35-19-9-41-32(39)20(42-11-36)10-46-31(25(35)24(34(17)4)21(16)26(38)27(13)40-5)23-22(19)30-29(43-12-44-30)14(2)28(23)45-15(3)37/h6,11,17-20,24-25,31,38H,7,9-10,12H2,1-5H3/t17-,18+,19+,20+,24+,25?,31-/m1/s1.

What are the key properties of [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate?

[(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate has a molecular weight of 651.69 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-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-hexaen-22-yl] acetate is sourced from PubChem (CID 173472016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).