[(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid

C42H32O6P2 — CID 102184658

IUPAC[(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid
SMILESCP(=O)(O)Oc1c2c(c(OP(C)(=O)O)c3c1[C@H]1C[C@@H]3c3cc4cc5ccccc5cc4cc31)[C@H]1C[C@@H]2c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C42H32O6P2/c1-49(43,44)47-41-37-33-19-35(31-17-27-13-23-9-5-3-7-21(23)11-25(27)15-29(31)33)39(37)42(48-50(2,45)46)40-36-20-34(38(40)41)30-16-26-12-22-8-4-6-10-24(22)14-28(26)18-32(30)36/h3-18,33-36H,19-20H2,1-2H3,(H,43,44)(H,45,46)/t33-,34+,35+,36-
InChIKeyQAPSPEIHLQJMLL-IYMPVJEUSA-N
MW694.66 g/mol
LogP10.65
Rot. Bonds4

About [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid

[(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid (PubChem CID 102184658) has the molecular formula C42H32O6P2 and a molecular weight of 694.66 g/mol. Its IUPAC name is [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid
PubChem CID102184658
Molecular FormulaC42H32O6P2
Molecular Weight694.66 g/mol
Exact Mass694.17
IUPAC Name[(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid
SMILESCP(=O)(O)Oc1c2c(c(OP(C)(=O)O)c3c1[C@H]1C[C@@H]3c3cc4cc5ccccc5cc4cc31)[C@H]1C[C@@H]2c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C42H32O6P2/c1-49(43,44)47-41-37-33-19-35(31-17-27-13-23-9-5-3-7-21(23)11-25(27)15-29(31)33)39(37)42(48-50(2,45)46)40-36-20-34(38(40)41)30-16-26-12-22-8-4-6-10-24(22)14-28(26)18-32(30)36/h3-18,33-36H,19-20H2,1-2H3,(H,43,44)(H,45,46)/t33-,34+,35+,36-
InChIKeyQAPSPEIHLQJMLL-IYMPVJEUSA-N
XLogP10.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.66
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid?
The IUPAC name of [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid (CID 102184658) is [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid.
What is the SMILES notation for [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid?
The canonical SMILES for [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid is CP(=O)(O)Oc1c2c(c(OP(C)(=O)O)c3c1[C@H]1C[C@@H]3c3cc4cc5ccccc5cc4cc31)[C@H]1C[C@@H]2c2cc3cc4ccccc4cc3cc21.
What is the InChIKey of [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid?
The InChIKey is QAPSPEIHLQJMLL-IYMPVJEUSA-N. The full InChI is InChI=1S/C42H32O6P2/c1-49(43,44)47-41-37-33-19-35(31-17-27-13-23-9-5-3-7-21(23)11-25(27)15-29(31)33)39(37)42(48-50(2,45)46)40-36-20-34(38(40)41)30-16-26-12-22-8-4-6-10-24(22)14-28(26)18-32(30)36/h3-18,33-36H,19-20H2,1-2H3,(H,43,44)(H,45,46)/t33-,34+,35+,36-.
What are the key properties of [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid?
[(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid has a molecular weight of 694.66 g/mol, XLogP of 10.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,20R,24S)-22-[hydroxy(methyl)phosphoryl]oxy-3-undecacyclo[22.14.1.15,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]tetraconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37-heptadecaenyl]oxy-methylphosphinic acid is sourced from PubChem (CID 102184658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).