4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide

C7H14O20P6 — CID 118227607

About 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide

4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide (PubChem CID 118227607) has the molecular formula C7H14O20P6 and a molecular weight of 604.01 g/mol. Its IUPAC name is 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide.

Molecular Properties

• Compound Name: 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide
• PubChem CID: 118227607
• Molecular Formula: C7H14O20P6
• Molecular Weight: 604.01 g/mol
• Exact Mass: 603.85
• IUPAC Name: 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide
• SMILES: C=P1(O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O)OP(=O)(O)OC21
• InChI: InChI=1S/C7H14O20P6/c1-28(8)19-2-3(20-29(9,10)25-28)5-7(24-33(17,18)27-31(13,14)22-5)6-4(2)21-30(11,12)26-32(15,16)23-6/h2-8H,1H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)
• InChIKey: LVSHOFQKVFQBJQ-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 289.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.01
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide?

The IUPAC name of 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide (CID 118227607) is 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide.

What is the SMILES notation for 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide?

The canonical SMILES for 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide is C=P1(O)OC2C(OP(=O)(O)O1)C1OP(=O)(O)OP(=O)(O)OC1C1OP(=O)(O)OP(=O)(O)OC21.

What is the InChIKey of 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide?

The InChIKey is LVSHOFQKVFQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O20P6/c1-28(8)19-2-3(20-29(9,10)25-28)5-7(24-33(17,18)27-31(13,14)22-5)6-4(2)21-30(11,12)26-32(15,16)23-6/h2-8H,1H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18).

What are the key properties of 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide?

4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide has a molecular weight of 604.01 g/mol, XLogP of 0.09, 0 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6,11,13,18,20-hexahydroxy-20-methylidene-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18-pentaoxide is sourced from PubChem (CID 118227607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).