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

C32H38N4O8 — CID 91468382

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

[(1R,13R,15R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (PubChem CID 91468382) has the molecular formula C32H38N4O8 and a molecular weight of 606.68 g/mol. Its IUPAC name is [(1R,13R,15R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

Molecular Properties

• Compound Name: [(1R,13R,15R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
• PubChem CID: 91468382
• Molecular Formula: C32H38N4O8
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.27
• IUPAC Name: [(1R,13R,15R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
• SMILES: COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(C)=O)N3[C@@H](C#N)C(C2)N1C)OCO5
• InChI: InChI=1S/C32H38N4O8/c1-15-8-19-9-21-23(11-33)36-22(27(35(21)5)25(19)31(28(15)40-7)41-13-39-6)10-20-26(24(36)12-34-17(3)37)32-30(42-14-43-32)16(2)29(20)44-18(4)38/h8,21-24,27H,9-10,12-14H2,1-7H3,(H,34,37)/t21?,22?,23-,24-,27-/m0/s1
• InChIKey: PQOROILEIZTONN-CSQZOCTRSA-N
• XLogP: 2.86
• TPSA: 131.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,13R,15R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 91468382) is [(1R,13R,15R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

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

The canonical SMILES for [(1R,13R,15R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(C)=O)N3[C@@H](C#N)C(C2)N1C)OCO5.

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

The InChIKey is PQOROILEIZTONN-CSQZOCTRSA-N. The full InChI is InChI=1S/C32H38N4O8/c1-15-8-19-9-21-23(11-33)36-22(27(35(21)5)25(19)31(28(15)40-7)41-13-39-6)10-20-26(24(36)12-34-17(3)37)32-30(42-14-43-32)16(2)29(20)44-18(4)38/h8,21-24,27H,9-10,12-14H2,1-7H3,(H,34,37)/t21?,22?,23-,24-,27-/m0/s1.

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

[(1R,13R,15R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate has a molecular weight of 606.68 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is sourced from PubChem (CID 91468382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).