10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

C40H53O4P — CID 23110740

About 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (PubChem CID 23110740) has the molecular formula C40H53O4P and a molecular weight of 628.83 g/mol. Its IUPAC name is 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

Molecular Properties

• Compound Name: 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• PubChem CID: 23110740
• Molecular Formula: C40H53O4P
• Molecular Weight: 628.83 g/mol
• Exact Mass: 628.37
• IUPAC Name: 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• SMILES: CCCCCCCCCCc1cc2ccccc2c2c1OP(=O)(O)Oc1c(CCCCCCCCCC)cc3ccccc3c1-2
• InChI: InChI=1S/C40H53O4P/c1-3-5-7-9-11-13-15-17-25-33-29-31-23-19-21-27-35(31)37-38-36-28-22-20-24-32(36)30-34(26-18-16-14-12-10-8-6-4-2)40(38)44-45(41,42)43-39(33)37/h19-24,27-30H,3-18,25-26H2,1-2H3,(H,41,42)
• InChIKey: FBJKEZKRABIIJB-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.83
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The IUPAC name of 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (CID 23110740) is 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

What is the SMILES notation for 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The canonical SMILES for 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is CCCCCCCCCCc1cc2ccccc2c2c1OP(=O)(O)Oc1c(CCCCCCCCCC)cc3ccccc3c1-2.

What is the InChIKey of 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The InChIKey is FBJKEZKRABIIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53O4P/c1-3-5-7-9-11-13-15-17-25-33-29-31-23-19-21-27-35(31)37-38-36-28-22-20-24-32(36)30-34(26-18-16-14-12-10-8-6-4-2)40(38)44-45(41,42)43-39(33)37/h19-24,27-30H,3-18,25-26H2,1-2H3,(H,41,42).

What are the key properties of 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide has a molecular weight of 628.83 g/mol, XLogP of 12.90, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is sourced from PubChem (CID 23110740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).