(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one

C90H107N17O7 — CID 167670307

About (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one

(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one (PubChem CID 167670307) has the molecular formula C90H107N17O7 and a molecular weight of 1538.96 g/mol. Its IUPAC name is (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one.

Molecular Properties

• Compound Name: (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one
• PubChem CID: 167670307
• Molecular Formula: C90H107N17O7
• Molecular Weight: 1538.96 g/mol
• Exact Mass: 1537.85
• IUPAC Name: (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one
• SMILES: CC1(C)C(=O)/C(=C\O)C[C@]2(C)c3c(cnc4ccnn34)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3c(cnc4ccnn34)CC[C@@H]12.CC1(C)[C@@H]2CCc3cnc4ccnn4c3[C@@]2(C)CCC12OCCO2.CC1(C)c2oncc2C[C@]2(C)c3c(cnc4ccnn34)CC[C@@H]12.[C-]#[N+]C1C[C@]2(C)c3c(cnc4ccnn34)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C19H25N3O2.2C18H20N4O.C18H21N3O2.C17H21N3O/c1-17(2)14-5-4-13-12-20-15-6-9-21-22(15)16(13)18(14,3)7-8-19(17)23-10-11-24-19;1-17(2)13-5-4-11-9-19-14-6-7-20-22(14)15(11)18(13,3)8-12-10-21-23-16(12)17;1-17(2)13-6-5-11-10-20-14-7-8-21-22(14)15(11)18(13,3)9-12(19-4)16(17)23;1-17(2)13-5-4-11-9-19-14-6-7-20-21(14)15(11)18(13,3)8-12(10-22)16(17)23;1-16(2)12-5-4-11-10-18-14-7-9-19-20(14)15(11)17(12,3)8-6-13(16)21/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3;6-7,9-10,13H,4-5,8H2,1-3H3;7-8,10,12-13H,5-6,9H2,1-3H3;6-7,9-10,13,22H,4-5,8H2,1-3H3;7,9-10,12H,4-6,8H2,1-3H3/b;;;12-10-;/t14-,18-;13-,18-;12?,13-,18-;13-,18-;12-,17-/m00000/s1
• InChIKey: TZRXUAAWRKIUAT-UCGDXOODSA-N
• XLogP: 14.95
• TPSA: 271.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.96
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one?

The IUPAC name of (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one (CID 167670307) is (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one.

What is the SMILES notation for (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one?

The canonical SMILES for (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one is CC1(C)C(=O)/C(=C\O)C[C@]2(C)c3c(cnc4ccnn34)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3c(cnc4ccnn34)CC[C@@H]12.CC1(C)[C@@H]2CCc3cnc4ccnn4c3[C@@]2(C)CCC12OCCO2.CC1(C)c2oncc2C[C@]2(C)c3c(cnc4ccnn34)CC[C@@H]12.[C-]#[N+]C1C[C@]2(C)c3c(cnc4ccnn34)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one?

The InChIKey is TZRXUAAWRKIUAT-UCGDXOODSA-N. The full InChI is InChI=1S/C19H25N3O2.2C18H20N4O.C18H21N3O2.C17H21N3O/c1-17(2)14-5-4-13-12-20-15-6-9-21-22(15)16(13)18(14,3)7-8-19(17)23-10-11-24-19;1-17(2)13-5-4-11-9-19-14-6-7-20-22(14)15(11)18(13,3)8-12-10-21-23-16(12)17;1-17(2)13-6-5-11-10-20-14-7-8-21-22(14)15(11)18(13,3)9-12(19-4)16(17)23;1-17(2)13-5-4-11-9-19-14-6-7-20-21(14)15(11)18(13,3)8-12(10-22)16(17)23;1-16(2)12-5-4-11-10-18-14-7-9-19-20(14)15(11)17(12,3)8-6-13(16)21/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3;6-7,9-10,13H,4-5,8H2,1-3H3;7-8,10,12-13H,5-6,9H2,1-3H3;6-7,9-10,13,22H,4-5,8H2,1-3H3;7,9-10,12H,4-6,8H2,1-3H3/b;;;12-10-;/t14-,18-;13-,18-;12?,13-,18-;13-,18-;12-,17-/m00000/s1.

What are the key properties of (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one?

(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one has a molecular weight of 1538.96 g/mol, XLogP of 14.95, 0 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one;(1S,13R)-1,14,14-trimethyl-16-oxa-3,4,8,17-tetrazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-2(10),4,6,8,15(19),17-hexaene;(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one is sourced from PubChem (CID 167670307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).