[(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate

C32H35N3O8 — CID 173484483

About [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate

[(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate (PubChem CID 173484483) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate
• PubChem CID: 173484483
• Molecular Formula: C32H35N3O8
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.24
• IUPAC Name: [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate
• SMILES: CCCCOC[C@H]1c2c(c(OC(C)=O)c(C)c3c2OCO3)C=C2[C@H]3C4=C(C[C@H]([C@H](C#N)N21)N3C)C(=O)C(C)=C(OC)C4=O
• InChI: InChI=1S/C32H35N3O8/c1-7-8-9-40-13-23-24-19(29(43-17(4)36)16(3)31-32(24)42-14-41-31)11-21-26-25-18(27(37)15(2)30(39-6)28(25)38)10-20(34(26)5)22(12-33)35(21)23/h11,20,22-23,26H,7-10,13-14H2,1-6H3/t20-,22+,23+,26+/m1/s1
• InChIKey: WVLLQGSBRHROFX-OUVPSQHASA-N
• XLogP: 3.51
• TPSA: 127.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate?

The IUPAC name of [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate (CID 173484483) is [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate.

What is the SMILES notation for [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate?

The canonical SMILES for [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate is CCCCOC[C@H]1c2c(c(OC(C)=O)c(C)c3c2OCO3)C=C2[C@H]3C4=C(C[C@H]([C@H](C#N)N21)N3C)C(=O)C(C)=C(OC)C4=O.

What is the InChIKey of [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate?

The InChIKey is WVLLQGSBRHROFX-OUVPSQHASA-N. The full InChI is InChI=1S/C32H35N3O8/c1-7-8-9-40-13-23-24-19(29(43-17(4)36)16(3)31-32(24)42-14-41-31)11-21-26-25-18(27(37)15(2)30(39-6)28(25)38)10-20(34(26)5)22(12-33)35(21)23/h11,20,22-23,26H,7-10,13-14H2,1-6H3/t20-,22+,23+,26+/m1/s1.

What are the key properties of [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate?

[(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate has a molecular weight of 589.65 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16R)-13-(butoxymethyl)-15-cyano-21-methoxy-6,20,24-trimethyl-19,22-dioxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),20-hexaen-5-yl] acetate is sourced from PubChem (CID 173484483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).