2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate

C23H38O7 — CID 53481917

IUPAC2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OCC(O)CO
InChIInChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19-,20-,21+/m1/s1
InChIKeyAWSHXGOINMVSGP-CDCWMRKJSA-N
MW426.55 g/mol
LogP2.06
Rot. Bonds15

About 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate

2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate (PubChem CID 53481917) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
PubChem CID53481917
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OCC(O)CO
InChIInChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19-,20-,21+/m1/s1
InChIKeyAWSHXGOINMVSGP-CDCWMRKJSA-N
XLogP2.06
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

Prostaglandin E2
CID 5280360
Alprostadil
CID 5280723
Misoprostol
CID 5282381
Prostaglandin D2
CID 448457
Limaprost
CID 6438378
16,16-Dimethyl-pge2
CID 5283066
Prostaglandin F2alpha methyl ester
CID 5283102
6-Keto-PGE1
CID 5280889
Prostaglandin E3
CID 5280937
15-epi-Prostaglandin E2
CID 5283086
Pgd1
CID 5280936
19(R)-OH-Pge2
CID 5283038

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?
The IUPAC name of 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate (CID 53481917) is 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate is CCCCC[C@@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?
The InChIKey is AWSHXGOINMVSGP-CDCWMRKJSA-N. The full InChI is InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19-,20-,21+/m1/s1.
What are the key properties of 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?
2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate has a molecular weight of 426.55 g/mol, XLogP of 2.06, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 53481917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).