[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate

C31H37N3O6 — CID 58912464

About [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate

[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate (PubChem CID 58912464) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate
• PubChem CID: 58912464
• Molecular Formula: C31H37N3O6
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.27
• IUPAC Name: [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate
• SMILES: CCCC(=O)OC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4C)C[C@H]([C@H](C#N)N21)N3C
• InChI: InChI=1S/C31H37N3O6/c1-7-8-24(35)38-13-23-26-19(28(36)17(4)30-31(26)40-14-39-30)11-21-27-25-16(3)29(37-6)15(2)9-18(25)10-20(33(27)5)22(12-32)34(21)23/h9,20-23,27,36H,7-8,10-11,13-14H2,1-6H3/t20-,21?,22+,23+,27+/m1/s1
• InChIKey: WPQSHZMALCYBRQ-CGXVDBRGSA-N
• XLogP: 4.17
• TPSA: 104.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate?

The IUPAC name of [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate (CID 58912464) is [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate.

What is the SMILES notation for [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate?

The canonical SMILES for [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate is CCCC(=O)OC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4C)C[C@H]([C@H](C#N)N21)N3C.

What is the InChIKey of [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate?

The InChIKey is WPQSHZMALCYBRQ-CGXVDBRGSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-7-8-24(35)38-13-23-26-19(28(36)17(4)30-31(26)40-14-39-30)11-21-27-25-16(3)29(37-6)15(2)9-18(25)10-20(33(27)5)22(12-32)34(21)23/h9,20-23,27,36H,7-8,10-11,13-14H2,1-6H3/t20-,21?,22+,23+,27+/m1/s1.

What are the key properties of [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate?

[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate has a molecular weight of 547.65 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl butanoate is sourced from PubChem (CID 58912464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).