[1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate

C24H41NO4 — CID 57321368

IUPAC[1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
SMILESCCCCC[C@H](C)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCC(O)OC(=O)NC
InChIInChI=1S/C24H41NO4/c1-5-6-9-12-18(2)15-16-20-19(3)17-22(26)21(20)13-10-7-8-11-14-23(27)29-24(28)25-4/h7,10,15-16,18-21,23,27H,5-6,8-9,11-14,17H2,1-4H3,(H,25,28)/t18-,19+,20-,21+,23?/m0/s1
InChIKeyZLJDEBGMWCPXBZ-FTVKEDAGSA-N
MW407.60 g/mol
LogP5.39
Rot. Bonds13

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

[1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate (PubChem CID 57321368) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is [1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate.

Molecular Properties

Compound Name[1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
PubChem CID57321368
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Name[1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
SMILESCCCCC[C@H](C)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCC(O)OC(=O)NC
InChIInChI=1S/C24H41NO4/c1-5-6-9-12-18(2)15-16-20-19(3)17-22(26)21(20)13-10-7-8-11-14-23(27)29-24(28)25-4/h7,10,15-16,18-21,23,27H,5-6,8-9,11-14,17H2,1-4H3,(H,25,28)/t18-,19+,20-,21+,23?/m0/s1
InChIKeyZLJDEBGMWCPXBZ-FTVKEDAGSA-N
XLogP5.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate 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-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 70607513
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71031886
8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate
CID 56979432
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 159889572
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 70967806
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
[(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
sodium (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 23667543

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate?
The IUPAC name of [1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate (CID 57321368) is [1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate.
What is the SMILES notation for [1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate?
The canonical SMILES for [1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate is CCCCC[C@H](C)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCC(O)OC(=O)NC.
What is the InChIKey of [1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate?
The InChIKey is ZLJDEBGMWCPXBZ-FTVKEDAGSA-N. The full InChI is InChI=1S/C24H41NO4/c1-5-6-9-12-18(2)15-16-20-19(3)17-22(26)21(20)13-10-7-8-11-14-23(27)29-24(28)25-4/h7,10,15-16,18-21,23,27H,5-6,8-9,11-14,17H2,1-4H3,(H,25,28)/t18-,19+,20-,21+,23?/m0/s1.
What are the key properties of [1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate?
[1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate has a molecular weight of 407.60 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate is sourced from PubChem (CID 57321368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).