[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate

C28H41NO5 — CID 70566671

IUPAC[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate
SMILESCCCCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCOC(=O)Nc1ccccc1
InChIInChI=1S/C28H41NO5/c1-3-4-13-21(2)25(30)18-17-24-23(26(31)20-27(24)32)16-11-6-5-7-12-19-34-28(33)29-22-14-9-8-10-15-22/h6,8-11,14-15,17-18,21,23-25,27,30,32H,3-5,7,12-13,16,19-20H2,1-2H3,(H,29,33)/b11-6-,18-17+/t21?,23-,24-,25-,27-/m1/s1
InChIKeyICQIJZSHURBWIQ-APQWXYSESA-N
MW471.64 g/mol
LogP5.66
Rot. Bonds14

About [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate

[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate (PubChem CID 70566671) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate
PubChem CID70566671
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate
SMILESCCCCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCOC(=O)Nc1ccccc1
InChIInChI=1S/C28H41NO5/c1-3-4-13-21(2)25(30)18-17-24-23(26(31)20-27(24)32)16-11-6-5-7-12-19-34-28(33)29-22-14-9-8-10-15-22/h6,8-11,14-15,17-18,21,23-25,27,30,32H,3-5,7,12-13,16,19-20H2,1-2H3,(H,29,33)/b11-6-,18-17+/t21?,23-,24-,25-,27-/m1/s1
InChIKeyICQIJZSHURBWIQ-APQWXYSESA-N
XLogP5.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate with MolForge

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Related Compounds

(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 102059902
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 57022432
4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57100557
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
CID 70566710
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 54240635
[(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
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
CID 88765024

Frequently Asked Questions

What is the IUPAC name of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate?
The IUPAC name of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate (CID 70566671) is [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate.
What is the SMILES notation for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate?
The canonical SMILES for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate is CCCCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCOC(=O)Nc1ccccc1.
What is the InChIKey of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate?
The InChIKey is ICQIJZSHURBWIQ-APQWXYSESA-N. The full InChI is InChI=1S/C28H41NO5/c1-3-4-13-21(2)25(30)18-17-24-23(26(31)20-27(24)32)16-11-6-5-7-12-19-34-28(33)29-22-14-9-8-10-15-22/h6,8-11,14-15,17-18,21,23-25,27,30,32H,3-5,7,12-13,16,19-20H2,1-2H3,(H,29,33)/b11-6-,18-17+/t21?,23-,24-,25-,27-/m1/s1.
What are the key properties of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate?
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate has a molecular weight of 471.64 g/mol, XLogP of 5.66, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate is sourced from PubChem (CID 70566671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).