[hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid

C42H54O12P2 — CID 71662220

About [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid

[hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid (PubChem CID 71662220) has the molecular formula C42H54O12P2 and a molecular weight of 812.83 g/mol. Its IUPAC name is [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid
• PubChem CID: 71662220
• Molecular Formula: C42H54O12P2
• Molecular Weight: 812.83 g/mol
• Exact Mass: 812.31
• IUPAC Name: [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid
• SMILES: CCCOc1c2cccc1Cc1cc(C(O)P(=O)(O)O)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(C(O)P(=O)(O)O)cc(c1OCCC)C2
• InChI: InChI=1S/C42H54O12P2/c1-5-15-51-37-27-11-9-12-28(37)20-32-24-36(42(44)56(48,49)50)26-34(40(32)54-18-8-4)22-30-14-10-13-29(38(30)52-16-6-2)21-33-25-35(41(43)55(45,46)47)23-31(19-27)39(33)53-17-7-3/h9-14,23-26,41-44H,5-8,15-22H2,1-4H3,(H2,45,46,47)(H2,48,49,50)
• InChIKey: UJCXEVICBFTIMJ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.83
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid?

The IUPAC name of [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid (CID 71662220) is [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid.

What is the SMILES notation for [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid?

The canonical SMILES for [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid is CCCOc1c2cccc1Cc1cc(C(O)P(=O)(O)O)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(C(O)P(=O)(O)O)cc(c1OCCC)C2.

What is the InChIKey of [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid?

The InChIKey is UJCXEVICBFTIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O12P2/c1-5-15-51-37-27-11-9-12-28(37)20-32-24-36(42(44)56(48,49)50)26-34(40(32)54-18-8-4)22-30-14-10-13-29(38(30)52-16-6-2)21-33-25-35(41(43)55(45,46)47)23-31(19-27)39(33)53-17-7-3/h9-14,23-26,41-44H,5-8,15-22H2,1-4H3,(H2,45,46,47)(H2,48,49,50).

What are the key properties of [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid?

[hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid has a molecular weight of 812.83 g/mol, XLogP of 7.86, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]methyl]phosphonic acid is sourced from PubChem (CID 71662220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).