(2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile

C29H36N2O6 — CID 153085999

About (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile

(2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile (PubChem CID 153085999) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile.

Molecular Properties

• Compound Name: (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile
• PubChem CID: 153085999
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile
• SMILES: COc1c(C)c(OC)c2c(c1O)C1[C@@H]3Cc4c(O)c(C)c(C)c(OC)c4C(CO)C3[C@@H](C#N)C(C2)N1C
• InChI: InChI=1S/C29H36N2O6/c1-12-13(2)28(36-6)22-16(25(12)33)8-15-21(19(22)11-32)18(10-30)20-9-17-23(24(15)31(20)4)26(34)29(37-7)14(3)27(17)35-5/h15,18-21,24,32-34H,8-9,11H2,1-7H3/t15-,18+,19?,20?,21?,24?/m1/s1
• InChIKey: VOFKXONPXFHIGQ-KOAZHWJASA-N
• XLogP: 3.66
• TPSA: 115.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile?

The IUPAC name of (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile (CID 153085999) is (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile.

What is the SMILES notation for (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile?

The canonical SMILES for (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile is COc1c(C)c(OC)c2c(c1O)C1[C@@H]3Cc4c(O)c(C)c(C)c(OC)c4C(CO)C3[C@@H](C#N)C(C2)N1C.

What is the InChIKey of (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile?

The InChIKey is VOFKXONPXFHIGQ-KOAZHWJASA-N. The full InChI is InChI=1S/C29H36N2O6/c1-12-13(2)28(36-6)22-16(25(12)33)8-15-21(19(22)11-32)18(10-30)20-9-17-23(24(15)31(20)4)26(34)29(37-7)14(3)27(17)35-5/h15,18-21,24,32-34H,8-9,11H2,1-7H3/t15-,18+,19?,20?,21?,24?/m1/s1.

What are the key properties of (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile?

(2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile has a molecular weight of 508.62 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile is sourced from PubChem (CID 153085999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).