[(1R,3R,11S,12R,14S)-26-acetamido-30-acetyl-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

C34H36N4O10S — CID 58858571

About [(1R,3R,11S,12R,14S)-26-acetamido-30-acetyl-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,3R,11S,12R,14S)-26-acetamido-30-acetyl-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 58858571) has the molecular formula C34H36N4O10S and a molecular weight of 692.75 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14S)-26-acetamido-30-acetyl-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,3R,11S,12R,14S)-26-acetamido-30-acetyl-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: 58858571
• Molecular Formula: C34H36N4O10S
• Molecular Weight: 692.75 g/mol
• Exact Mass: 692.22
• IUPAC Name: [(1R,3R,11S,12R,14S)-26-acetamido-30-acetyl-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]1C3[C@@H]4SCC(NC(C)=O)C(=O)OC[C@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C(C)=O
• InChI: InChI=1S/C34H36N4O10S/c1-13-7-18-8-20-21(9-35)38-22-10-45-34(43)19(36-15(3)39)11-49-33(27(38)26(37(20)16(4)40)23(18)28(42)29(13)44-6)25-24(22)32-31(46-12-47-32)14(2)30(25)48-17(5)41/h7,19-22,26-27,33,42H,8,10-12H2,1-6H3,(H,36,39)/t19?,20-,21-,22+,26+,27?,33+/m0/s1
• InChIKey: FMFLRJVVXJDQAS-OXCMVQRPSA-N
• XLogP: 2.65
• TPSA: 176.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.75
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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,3R,11S,12R,14S)-26-acetamido-30-acetyl-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,3R,11S,12R,14S)-26-acetamido-30-acetyl-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 58858571) is [(1R,3R,11S,12R,14S)-26-acetamido-30-acetyl-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,3R,11S,12R,14S)-26-acetamido-30-acetyl-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,3R,11S,12R,14S)-26-acetamido-30-acetyl-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]1C3[C@@H]4SCC(NC(C)=O)C(=O)OC[C@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C(C)=O.

What is the InChIKey of [(1R,3R,11S,12R,14S)-26-acetamido-30-acetyl-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 FMFLRJVVXJDQAS-OXCMVQRPSA-N. The full InChI is InChI=1S/C34H36N4O10S/c1-13-7-18-8-20-21(9-35)38-22-10-45-34(43)19(36-15(3)39)11-49-33(27(38)26(37(20)16(4)40)23(18)28(42)29(13)44-6)25-24(22)32-31(46-12-47-32)14(2)30(25)48-17(5)41/h7,19-22,26-27,33,42H,8,10-12H2,1-6H3,(H,36,39)/t19?,20-,21-,22+,26+,27?,33+/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14S)-26-acetamido-30-acetyl-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,3R,11S,12R,14S)-26-acetamido-30-acetyl-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 692.75 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14S)-26-acetamido-30-acetyl-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 58858571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).