(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid

C28H51NO8S — CID 159416044

IUPAC(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid
SMILESCC(C)(C)C(=O)O.CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)N(CC)S(C)(=O)=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H41NO6S.C5H10O2/c1-4-6-9-12-18(25)15-16-20-19(21(26)17-22(20)27)13-10-7-8-11-14-23(28)24(5-2)31(3,29)30;1-5(2,3)4(6)7/h7,10,15-16,18-22,25-27H,4-6,8-9,11-14,17H2,1-3H3;1-3H3,(H,6,7)/b10-7-,16-15+;/t18-,19+,20+,21-,22+;/m0./s1
InChIKeyLPEDHQOPBMUSCI-ROQXOGRASA-N
MW561.78 g/mol
LogP3.88
Rot. Bonds14

About (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid (PubChem CID 159416044) has the molecular formula C28H51NO8S and a molecular weight of 561.78 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid
PubChem CID159416044
Molecular FormulaC28H51NO8S
Molecular Weight561.78 g/mol
Exact Mass561.33
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid
SMILESCC(C)(C)C(=O)O.CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)N(CC)S(C)(=O)=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H41NO6S.C5H10O2/c1-4-6-9-12-18(25)15-16-20-19(21(26)17-22(20)27)13-10-7-8-11-14-23(28)24(5-2)31(3,29)30;1-5(2,3)4(6)7/h7,10,15-16,18-22,25-27H,4-6,8-9,11-14,17H2,1-3H3;1-3H3,(H,6,7)/b10-7-,16-15+;/t18-,19+,20+,21-,22+;/m0./s1
InChIKeyLPEDHQOPBMUSCI-ROQXOGRASA-N
XLogP3.88
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.78
LogP ≤ 53.88
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 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N,N-dimethylhept-5-enamide
CID 5283075
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708
(Z)-9-[(1S,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 134812236
(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
CID 70213423

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid (CID 159416044) is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid is CC(C)(C)C(=O)O.CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)N(CC)S(C)(=O)=O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid?
The InChIKey is LPEDHQOPBMUSCI-ROQXOGRASA-N. The full InChI is InChI=1S/C23H41NO6S.C5H10O2/c1-4-6-9-12-18(25)15-16-20-19(21(26)17-22(20)27)13-10-7-8-11-14-23(28)24(5-2)31(3,29)30;1-5(2,3)4(6)7/h7,10,15-16,18-22,25-27H,4-6,8-9,11-14,17H2,1-3H3;1-3H3,(H,6,7)/b10-7-,16-15+;/t18-,19+,20+,21-,22+;/m0./s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid?
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid has a molecular weight of 561.78 g/mol, XLogP of 3.88, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid is sourced from PubChem (CID 159416044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).