17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde

C49H47NO7 — CID 15444483

About 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde

17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde (PubChem CID 15444483) has the molecular formula C49H47NO7 and a molecular weight of 761.91 g/mol. Its IUPAC name is 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde.

Molecular Properties

• Compound Name: 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde
• PubChem CID: 15444483
• Molecular Formula: C49H47NO7
• Molecular Weight: 761.91 g/mol
• Exact Mass: 761.34
• IUPAC Name: 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde
• SMILES: CCCOc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1OCc1ccccc1)Cc1cccc(c1OCCC)Cc1cc(C=O)cc(c1OCc1ccccc1)C2
• InChI: InChI=1S/C49H47NO7/c1-3-21-54-46-37-17-11-19-39(46)27-43-29-45(50(52)53)30-44(49(43)57-33-35-15-9-6-10-16-35)28-40-20-12-18-38(47(40)55-22-4-2)26-42-24-36(31-51)23-41(25-37)48(42)56-32-34-13-7-5-8-14-34/h5-20,23-24,29-31H,3-4,21-22,25-28,32-33H2,1-2H3
• InChIKey: BSLIVELTDLAOGP-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 97.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.91
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde?

The IUPAC name of 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde (CID 15444483) is 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde.

What is the SMILES notation for 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde?

The canonical SMILES for 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde is CCCOc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1OCc1ccccc1)Cc1cccc(c1OCCC)Cc1cc(C=O)cc(c1OCc1ccccc1)C2.

What is the InChIKey of 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde?

The InChIKey is BSLIVELTDLAOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47NO7/c1-3-21-54-46-37-17-11-19-39(46)27-43-29-45(50(52)53)30-44(49(43)57-33-35-15-9-6-10-16-35)28-40-20-12-18-38(47(40)55-22-4-2)26-42-24-36(31-51)23-41(25-37)48(42)56-32-34-13-7-5-8-14-34/h5-20,23-24,29-31H,3-4,21-22,25-28,32-33H2,1-2H3.

What are the key properties of 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde?

17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde has a molecular weight of 761.91 g/mol, XLogP of 10.82, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde is sourced from PubChem (CID 15444483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).