O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate

C22H39NO4S — CID 57142513

IUPACO-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCCOC(=S)NC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H39NO4S/c1-3-4-8-11-17(24)13-14-19-18(20(25)16-21(19)26)12-9-6-5-7-10-15-27-22(28)23-2/h6,9,13-14,17-21,24-26H,3-5,7-8,10-12,15-16H2,1-2H3,(H,23,28)/t17-,18+,19+,20-,21+/m0/s1
InChIKeyWZWGDKRKSFOHTI-XIYVOTBMSA-N
MW413.62 g/mol
LogP3.48
Rot. Bonds13

About O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate

O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate (PubChem CID 57142513) has the molecular formula C22H39NO4S and a molecular weight of 413.62 g/mol. Its IUPAC name is O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate
PubChem CID57142513
Molecular FormulaC22H39NO4S
Molecular Weight413.62 g/mol
Exact Mass413.26
IUPAC NameO-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCCOC(=S)NC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H39NO4S/c1-3-4-8-11-17(24)13-14-19-18(20(25)16-21(19)26)12-9-6-5-7-10-15-27-22(28)23-2/h6,9,13-14,17-21,24-26H,3-5,7-8,10-12,15-16H2,1-2H3,(H,23,28)/t17-,18+,19+,20-,21+/m0/s1
InChIKeyWZWGDKRKSFOHTI-XIYVOTBMSA-N
XLogP3.48
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.62
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
CID 57252123
(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol
CID 70623818
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
(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
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 42607309
(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
(E,5S)-7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 26250241
(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

Frequently Asked Questions

What is the IUPAC name of O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate?
The IUPAC name of O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate (CID 57142513) is O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate.
What is the SMILES notation for O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate?
The canonical SMILES for O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate is CCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCCOC(=S)NC)[C@@H](O)C[C@H]1O.
What is the InChIKey of O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate?
The InChIKey is WZWGDKRKSFOHTI-XIYVOTBMSA-N. The full InChI is InChI=1S/C22H39NO4S/c1-3-4-8-11-17(24)13-14-19-18(20(25)16-21(19)26)12-9-6-5-7-10-15-27-22(28)23-2/h6,9,13-14,17-21,24-26H,3-5,7-8,10-12,15-16H2,1-2H3,(H,23,28)/t17-,18+,19+,20-,21+/m0/s1.
What are the key properties of O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate?
O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate has a molecular weight of 413.62 g/mol, XLogP of 3.48, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate is sourced from PubChem (CID 57142513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).