disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate

C28H49Na2O9P — CID 46219744

IUPACdisodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C28H51O9P.2Na/c1-2-3-10-15-23(29)18-19-25-24(26(30)22-27(25)31)16-11-6-7-12-17-28(32)36-20-13-8-4-5-9-14-21-37-38(33,34)35;;/h18-19,23-25,27,29,31H,2-17,20-22H2,1H3,(H2,33,34,35);;/q;2*+1/p-2/b19-18+;;/t23-,24+,25+,27+;;/m0../s1
InChIKeyDMDUSXZVBUDKBL-TWWLJTLBSA-L
MW606.65 g/mol
LogP-1.87
Rot. Bonds23

About disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate

disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate (PubChem CID 46219744) has the molecular formula C28H49Na2O9P and a molecular weight of 606.65 g/mol. Its IUPAC name is disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate.

Molecular Properties

Compound Namedisodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate
PubChem CID46219744
Molecular FormulaC28H49Na2O9P
Molecular Weight606.65 g/mol
Exact Mass606.29
IUPAC Namedisodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C28H51O9P.2Na/c1-2-3-10-15-23(29)18-19-25-24(26(30)22-27(25)31)16-11-6-7-12-17-28(32)36-20-13-8-4-5-9-14-21-37-38(33,34)35;;/h18-19,23-25,27,29,31H,2-17,20-22H2,1H3,(H2,33,34,35);;/q;2*+1/p-2/b19-18+;;/t23-,24+,25+,27+;;/m0../s1
InChIKeyDMDUSXZVBUDKBL-TWWLJTLBSA-L
XLogP-1.87
TPSA156.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate
CID 10414878
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
[(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate
CID 157004108
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate
CID 157004941
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate
CID 157003115
[(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156989744
[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156990359
[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate
CID 156969722
[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate
CID 156966710
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
CID 70566710
7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 20849127

Frequently Asked Questions

What is the IUPAC name of disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate?
The IUPAC name of disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate (CID 46219744) is disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate.
What is the SMILES notation for disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate?
The canonical SMILES for disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate?
The InChIKey is DMDUSXZVBUDKBL-TWWLJTLBSA-L. The full InChI is InChI=1S/C28H51O9P.2Na/c1-2-3-10-15-23(29)18-19-25-24(26(30)22-27(25)31)16-11-6-7-12-17-28(32)36-20-13-8-4-5-9-14-21-37-38(33,34)35;;/h18-19,23-25,27,29,31H,2-17,20-22H2,1H3,(H2,33,34,35);;/q;2*+1/p-2/b19-18+;;/t23-,24+,25+,27+;;/m0../s1.
What are the key properties of disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate?
disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate has a molecular weight of 606.65 g/mol, XLogP of -1.87, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate is sourced from PubChem (CID 46219744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).