6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid

C38H53N2O9P — CID 130293938

About 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid

6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid (PubChem CID 130293938) has the molecular formula C38H53N2O9P and a molecular weight of 712.82 g/mol. Its IUPAC name is 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid.

Molecular Properties

• Compound Name: 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid
• PubChem CID: 130293938
• Molecular Formula: C38H53N2O9P
• Molecular Weight: 712.82 g/mol
• Exact Mass: 712.35
• IUPAC Name: 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(OCCCCCCP(=O)(O)O)cc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
• InChI: InChI=1S/C38H53N2O9P/c1-4-9-34-48-33-19-29-28-15-10-25-18-30-24(20-36(25,2)35(28)31(42)21-37(29,3)38(33,49-34)32(43)23-41)22-39-40(30)26-11-13-27(14-12-26)47-16-7-5-6-8-17-50(44,45)46/h11-14,18,22,28-29,31,33-35,41-42H,4-10,15-17,19-21,23H2,1-3H3,(H2,44,45,46)/t28-,29-,31-,33+,34?,35+,36-,37-,38+/m0/s1
• InChIKey: JPEBLWKHCCIJKH-XFGWNIPUSA-N
• XLogP: 5.59
• TPSA: 160.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.82
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid?

The IUPAC name of 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid (CID 130293938) is 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid.

What is the SMILES notation for 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid?

The canonical SMILES for 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(OCCCCCCP(=O)(O)O)cc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.

What is the InChIKey of 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid?

The InChIKey is JPEBLWKHCCIJKH-XFGWNIPUSA-N. The full InChI is InChI=1S/C38H53N2O9P/c1-4-9-34-48-33-19-29-28-15-10-25-18-30-24(20-36(25,2)35(28)31(42)21-37(29,3)38(33,49-34)32(43)23-41)22-39-40(30)26-11-13-27(14-12-26)47-16-7-5-6-8-17-50(44,45)46/h11-14,18,22,28-29,31,33-35,41-42H,4-10,15-17,19-21,23H2,1-3H3,(H2,44,45,46)/t28-,29-,31-,33+,34?,35+,36-,37-,38+/m0/s1.

What are the key properties of 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid?

6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid has a molecular weight of 712.82 g/mol, XLogP of 5.59, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid is sourced from PubChem (CID 130293938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).