[(1R,3S,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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

C35H39N5O10S — CID 173498294

About [(1R,3S,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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 173498294) has the molecular formula C35H39N5O10S and a molecular weight of 721.79 g/mol. Its IUPAC name is [(1R,3S,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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: 173498294
• Molecular Formula: C35H39N5O10S
• Molecular Weight: 721.79 g/mol
• Exact Mass: 721.24
• IUPAC Name: [(1R,3S,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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]1N[C@@H](C2)[C@H](C#N)N2C1[C@@H]1SC[C@H](NC(=O)C(C)NC(C)=O)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
• InChI: InChI=1S/C35H39N5O10S/c1-13-7-18-8-19-21(9-36)40-22-10-47-35(45)20(39-34(44)15(3)37-16(4)41)11-51-33(27(40)26(38-19)23(18)28(43)29(13)46-6)25-24(22)32-31(48-12-49-32)14(2)30(25)50-17(5)42/h7,15,19-22,26-27,33,38,43H,8,10-12H2,1-6H3,(H,37,41)(H,39,44)/t15?,19-,20-,21-,22-,26-,27?,33+/m0/s1
• InChIKey: WOTGCBVUFCMWMG-BTWHAZDGSA-N
• XLogP: 1.90
• TPSA: 197.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.79
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,3S,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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 173498294) is [(1R,3S,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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]1N[C@@H](C2)[C@H](C#N)N2C1[C@@H]1SC[C@H](NC(=O)C(C)NC(C)=O)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3.

What is the InChIKey of [(1R,3S,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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 WOTGCBVUFCMWMG-BTWHAZDGSA-N. The full InChI is InChI=1S/C35H39N5O10S/c1-13-7-18-8-19-21(9-36)40-22-10-47-35(45)20(39-34(44)15(3)37-16(4)41)11-51-33(27(40)26(38-19)23(18)28(43)29(13)46-6)25-24(22)32-31(48-12-49-32)14(2)30(25)50-17(5)42/h7,15,19-22,26-27,33,38,43H,8,10-12H2,1-6H3,(H,37,41)(H,39,44)/t15?,19-,20-,21-,22-,26-,27?,33+/m0/s1.

What are the key properties of [(1R,3S,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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 721.79 g/mol, XLogP of 1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-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 173498294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).