26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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

C31H27NO7 — CID 11375915

About 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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

26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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 11375915) has the molecular formula C31H27NO7 and a molecular weight of 525.56 g/mol. Its IUPAC name is 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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: 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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: 11375915
• Molecular Formula: C31H27NO7
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.18
• IUPAC Name: 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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: COc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cccc(c1OC)Cc1cc(C=O)cc(c1O)C2
• InChI: InChI=1S/C31H27NO7/c1-38-30-19-5-3-7-21(30)13-25-15-27(32(36)37)16-26(29(25)35)14-22-8-4-6-20(31(22)39-2)12-24-10-18(17-33)9-23(11-19)28(24)34/h3-10,15-17,34-35H,11-14H2,1-2H3
• InChIKey: WOTHVCZZFQIGIT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
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 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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 11375915) is 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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 COc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cccc(c1OC)Cc1cc(C=O)cc(c1O)C2.

What is the InChIKey of 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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 WOTHVCZZFQIGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO7/c1-38-30-19-5-3-7-21(30)13-25-15-27(32(36)37)16-26(29(25)35)14-22-8-4-6-20(31(22)39-2)12-24-10-18(17-33)9-23(11-19)28(24)34/h3-10,15-17,34-35H,11-14H2,1-2H3.

What are the key properties of 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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?

26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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 525.56 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[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 11375915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).