(1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile

C50H57N3O8S — CID 58647046

About (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile

(1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile (PubChem CID 58647046) has the molecular formula C50H57N3O8S and a molecular weight of 860.09 g/mol. Its IUPAC name is (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile.

Molecular Properties

• Compound Name: (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile
• PubChem CID: 58647046
• Molecular Formula: C50H57N3O8S
• Molecular Weight: 860.09 g/mol
• Exact Mass: 859.39
• IUPAC Name: (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOCCOC)C[C@@H]([C@H](C#N)N1[C@H]3COC(C)CSCC1c3ccccc3-c3ccccc31)N4C)OCO2
• InChI: InChI=1S/C50H57N3O8S/c1-8-17-57-47-31(4)48-50(61-28-60-48)44-37(47)22-40-45-43-32(20-29(2)46(55-7)49(43)59-27-56-19-18-54-6)21-39(52(45)5)41(23-51)53(40)42(44)24-58-30(3)25-62-26-38-35-15-11-9-13-33(35)34-14-10-12-16-36(34)38/h8-16,20,30,38-42,45H,1,17-19,21-22,24-28H2,2-7H3/t30?,39-,40?,41-,42-,45-/m0/s1
• InChIKey: YJQCDRFJQCUTOB-NJHFWMAKSA-N
• XLogP: 8.33
• TPSA: 104.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.09
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile?

The IUPAC name of (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile (CID 58647046) is (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile.

What is the SMILES notation for (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile?

The canonical SMILES for (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile is C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOCCOC)C[C@@H]([C@H](C#N)N1[C@H]3COC(C)CSCC1c3ccccc3-c3ccccc31)N4C)OCO2.

What is the InChIKey of (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile?

The InChIKey is YJQCDRFJQCUTOB-NJHFWMAKSA-N. The full InChI is InChI=1S/C50H57N3O8S/c1-8-17-57-47-31(4)48-50(61-28-60-48)44-37(47)22-40-45-43-32(20-29(2)46(55-7)49(43)59-27-56-19-18-54-6)21-39(52(45)5)41(23-51)53(40)42(44)24-58-30(3)25-62-26-38-35-15-11-9-13-33(35)34-14-10-12-16-36(34)38/h8-16,20,30,38-42,45H,1,17-19,21-22,24-28H2,2-7H3/t30?,39-,40?,41-,42-,45-/m0/s1.

What are the key properties of (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile?

(1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile has a molecular weight of 860.09 g/mol, XLogP of 8.33, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R,15R,16S)-13-[1-(9H-fluoren-9-ylmethylsulfanyl)propan-2-yloxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-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-hexaene-15-carbonitrile is sourced from PubChem (CID 58647046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).