(2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde

C31H40N2O6 — CID 89077951

About (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde

(2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde (PubChem CID 89077951) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde.

Molecular Properties

• Compound Name: (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde
• PubChem CID: 89077951
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde
• SMILES: COc1cc2ccc3cc2cc1/C=C\CC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C=O
• InChI: InChI=1S/C31H40N2O6/c1-29(2,3)26-27(35)33-18-31(38-7,16-24(33)17-34)23-11-10-20-15-25(37-6)21(13-22(20)14-23)9-8-12-30(4,5)19-39-28(36)32-26/h8-11,13-15,17,24,26H,12,16,18-19H2,1-7H3,(H,32,36)/b9-8-/t24-,26+,31-/m0/s1
• InChIKey: MWYDLFQQLAYDQZ-UXTFGNFCSA-N
• XLogP: 5.07
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde?

The IUPAC name of (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde (CID 89077951) is (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde.

What is the SMILES notation for (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde?

The canonical SMILES for (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde is COc1cc2ccc3cc2cc1/C=C\CC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C=O.

What is the InChIKey of (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde?

The InChIKey is MWYDLFQQLAYDQZ-UXTFGNFCSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-29(2,3)26-27(35)33-18-31(38-7,16-24(33)17-34)23-11-10-20-15-25(37-6)21(13-22(20)14-23)9-8-12-30(4,5)19-39-28(36)32-26/h8-11,13-15,17,24,26H,12,16,18-19H2,1-7H3,(H,32,36)/b9-8-/t24-,26+,31-/m0/s1.

What are the key properties of (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde?

(2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde has a molecular weight of 536.67 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,7S,14E)-7-tert-butyl-2,17-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carbaldehyde is sourced from PubChem (CID 89077951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).