[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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

C96H100N6O11S2 — CID 158633765

About [(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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 158633765) has the molecular formula C96H100N6O11S2 and a molecular weight of 1578.02 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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: 158633765
• Molecular Formula: C96H100N6O11S2
• Molecular Weight: 1578.02 g/mol
• Exact Mass: 1576.69
• IUPAC Name: [(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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/C(=C\SCC1c2ccccc2-c2ccccc21)C(=O)O.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(C)c5C)C[C@@H]([C@H](C#N)N1[C@H]3CO)N4C)OCO2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(C)c5C)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)/C(C)=C/SCC1c3ccccc3-c3ccccc31)N4C)OCO2
• InChI: InChI=1S/C48H49N3O5S.C30H35N3O4.C18H16O2S/c1-8-17-53-45-30(6)46-47(56-25-55-46)43-36(45)20-39-44-42-29(5)28(4)26(2)18-31(42)19-38(50(44)7)40(21-49)51(39)41(43)22-54-48(52)27(3)23-57-24-37-34-15-11-9-13-32(34)33-14-10-12-16-35(33)37;1-7-8-35-28-18(5)29-30(37-14-36-29)26-20(28)11-22-27-25-17(4)16(3)15(2)9-19(25)10-21(32(27)6)23(12-31)33(22)24(26)13-34;1-12(18(19)20)10-21-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h8-16,18,23,37-41,44H,1,17,19-20,22,24-25H2,2-7H3;7,9,21-24,27,34H,1,8,10-11,13-14H2,2-6H3;2-10,17H,11H2,1H3,(H,19,20)/b27-23+;;12-10+/t38-,39?,40-,41-,44-;21-,22?,23-,24-,27-;/m00./s1
• InChIKey: HZMXAGCSUVOYEP-UIZAJETMSA-N
• XLogP: 17.48
• TPSA: 199.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.02
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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 158633765) is [(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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/C(=C\SCC1c2ccccc2-c2ccccc21)C(=O)O.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(C)c5C)C[C@@H]([C@H](C#N)N1[C@H]3CO)N4C)OCO2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(C)c5C)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)/C(C)=C/SCC1c3ccccc3-c3ccccc31)N4C)OCO2.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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 HZMXAGCSUVOYEP-UIZAJETMSA-N. The full InChI is InChI=1S/C48H49N3O5S.C30H35N3O4.C18H16O2S/c1-8-17-53-45-30(6)46-47(56-25-55-46)43-36(45)20-39-44-42-29(5)28(4)26(2)18-31(42)19-38(50(44)7)40(21-49)51(39)41(43)22-54-48(52)27(3)23-57-24-37-34-15-11-9-13-32(34)33-14-10-12-16-35(33)37;1-7-8-35-28-18(5)29-30(37-14-36-29)26-20(28)11-22-27-25-17(4)16(3)15(2)9-19(25)10-21(32(27)6)23(12-31)33(22)24(26)13-34;1-12(18(19)20)10-21-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h8-16,18,23,37-41,44H,1,17,19-20,22,24-25H2,2-7H3;7,9,21-24,27,34H,1,8,10-11,13-14H2,2-6H3;2-10,17H,11H2,1H3,(H,19,20)/b27-23+;;12-10+/t38-,39?,40-,41-,44-;21-,22?,23-,24-,27-;/m00./s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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 1578.02 g/mol, XLogP of 17.48, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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 (E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoate;(E)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methylprop-2-enoic acid;(1R,13R,15R,16S)-13-(hydroxymethyl)-6,20,21,22,24-pentamethyl-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 158633765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).