[(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate

C37H41N3O8 — CID 89248733

About [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate

[(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate (PubChem CID 89248733) has the molecular formula C37H41N3O8 and a molecular weight of 655.75 g/mol. Its IUPAC name is [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate.

Molecular Properties

• Compound Name: [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate
• PubChem CID: 89248733
• Molecular Formula: C37H41N3O8
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.29
• IUPAC Name: [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate
• SMILES: COCOc1c(OC)c(C)cc2c1C1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)CCc4ccccc4)N3[C@@H](C#N)C(C2)N1C)OCO5
• InChI: InChI=1S/C37H41N3O8/c1-20-13-23-14-25-27(16-38)40-26(32(39(25)3)30(23)36(34(20)44-5)46-18-43-4)15-24-31(37-35(47-19-48-37)21(2)33(24)42)28(40)17-45-29(41)12-11-22-9-7-6-8-10-22/h6-10,13,25-28,32,42H,11-12,14-15,17-19H2,1-5H3/t25?,26?,27-,28-,32?/m0/s1
• InChIKey: INHLUPHXCGGIHJ-UXPXZTOHSA-N
• XLogP: 4.68
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	4.68
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'}

Frequently Asked Questions

What is the IUPAC name of [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate?

The IUPAC name of [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate (CID 89248733) is [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate.

What is the SMILES notation for [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate?

The canonical SMILES for [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate is COCOc1c(OC)c(C)cc2c1C1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)CCc4ccccc4)N3[C@@H](C#N)C(C2)N1C)OCO5.

What is the InChIKey of [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate?

The InChIKey is INHLUPHXCGGIHJ-UXPXZTOHSA-N. The full InChI is InChI=1S/C37H41N3O8/c1-20-13-23-14-25-27(16-38)40-26(32(39(25)3)30(23)36(34(20)44-5)46-18-43-4)15-24-31(37-35(47-19-48-37)21(2)33(24)42)28(40)17-45-29(41)12-11-22-9-7-6-8-10-22/h6-10,13,25-28,32,42H,11-12,14-15,17-19H2,1-5H3/t25?,26?,27-,28-,32?/m0/s1.

What are the key properties of [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate?

[(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate has a molecular weight of 655.75 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,15R)-15-cyano-5-hydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate is sourced from PubChem (CID 89248733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).