[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate

C24H39NO6 — CID 70567847

IUPAC[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate
SMILESCCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCOC(=O)NC(C)=O
InChIInChI=1S/C24H39NO6/c1-4-5-10-14-24(3,30)15-13-20-19(21(27)17-22(20)28)12-9-7-6-8-11-16-31-23(29)25-18(2)26/h7,9,13,15,19-20,22,28,30H,4-6,8,10-12,14,16-17H2,1-3H3,(H,25,26,29)/b9-7-,15-13+/t19-,20-,22-,24+/m1/s1
InChIKeyRYBSAQJYTMAEQB-SMIFJKMMSA-N
MW437.58 g/mol
LogP3.83
Rot. Bonds13

About [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate

[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate (PubChem CID 70567847) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate.

Molecular Properties

Compound Name[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate
PubChem CID70567847
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate
SMILESCCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCOC(=O)NC(C)=O
InChIInChI=1S/C24H39NO6/c1-4-5-10-14-24(3,30)15-13-20-19(21(27)17-22(20)28)12-9-7-6-8-11-16-31-23(29)25-18(2)26/h7,9,13,15,19-20,22,28,30H,4-6,8,10-12,14,16-17H2,1-3H3,(H,25,26,29)/b9-7-,15-13+/t19-,20-,22-,24+/m1/s1
InChIKeyRYBSAQJYTMAEQB-SMIFJKMMSA-N
XLogP3.83
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate with MolForge

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Related Compounds

[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
CID 70569021
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
CID 70567181
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
CID 70567530
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 54240635
8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate
CID 56979432
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70610015
[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate
CID 70566790
[(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,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815

Frequently Asked Questions

What is the IUPAC name of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate?
The IUPAC name of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate (CID 70567847) is [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate.
What is the SMILES notation for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate?
The canonical SMILES for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate is CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCOC(=O)NC(C)=O.
What is the InChIKey of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate?
The InChIKey is RYBSAQJYTMAEQB-SMIFJKMMSA-N. The full InChI is InChI=1S/C24H39NO6/c1-4-5-10-14-24(3,30)15-13-20-19(21(27)17-22(20)28)12-9-7-6-8-11-16-31-23(29)25-18(2)26/h7,9,13,15,19-20,22,28,30H,4-6,8,10-12,14,16-17H2,1-3H3,(H,25,26,29)/b9-7-,15-13+/t19-,20-,22-,24+/m1/s1.
What are the key properties of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate?
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate has a molecular weight of 437.58 g/mol, XLogP of 3.83, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate is sourced from PubChem (CID 70567847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).