[(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate

C40H45N3O8 — CID 89248691

About [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate

[(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate (PubChem CID 89248691) has the molecular formula C40H45N3O8 and a molecular weight of 695.81 g/mol. Its IUPAC name is [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate.

Molecular Properties

• Compound Name: [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate
• PubChem CID: 89248691
• Molecular Formula: C40H45N3O8
• Molecular Weight: 695.81 g/mol
• Exact Mass: 695.32
• IUPAC Name: [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate
• SMILES: C=CCOc1c(C)c2c(c3c1CC1C4c5c(cc(C)c(OC)c5OCOC)CC([C@H](C#N)N1[C@H]3COC(=O)CCc1ccccc1)N4C)OCO2
• InChI: InChI=1S/C40H45N3O8/c1-7-15-47-37-24(3)38-40(51-22-50-38)34-27(37)18-29-35-33-26(16-23(2)36(46-6)39(33)49-21-45-5)17-28(42(35)4)30(19-41)43(29)31(34)20-48-32(44)14-13-25-11-9-8-10-12-25/h7-12,16,28-31,35H,1,13-15,17-18,20-22H2,2-6H3/t28?,29?,30-,31-,35?/m0/s1
• InChIKey: WMSAKYKFZGIHAH-BPNWRGTGSA-N
• XLogP: 5.54
• TPSA: 111.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.81
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate?

The IUPAC name of [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate (CID 89248691) is [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate.

What is the SMILES notation for [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate?

The canonical SMILES for [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate is C=CCOc1c(C)c2c(c3c1CC1C4c5c(cc(C)c(OC)c5OCOC)CC([C@H](C#N)N1[C@H]3COC(=O)CCc1ccccc1)N4C)OCO2.

What is the InChIKey of [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate?

The InChIKey is WMSAKYKFZGIHAH-BPNWRGTGSA-N. The full InChI is InChI=1S/C40H45N3O8/c1-7-15-47-37-24(3)38-40(51-22-50-38)34-27(37)18-29-35-33-26(16-23(2)36(46-6)39(33)49-21-45-5)17-28(42(35)4)30(19-41)43(29)31(34)20-48-32(44)14-13-25-11-9-8-10-12-25/h7-12,16,28-31,35H,1,13-15,17-18,20-22H2,2-6H3/t28?,29?,30-,31-,35?/m0/s1.

What are the key properties of [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate?

[(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate has a molecular weight of 695.81 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl 3-phenylpropanoate is sourced from PubChem (CID 89248691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).