3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate

C48H77ClO6 — CID 71607609

IUPAC3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)OCCCOC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/C[C@H](O)C3(CC)CCC3)[C@H](O)C[C@H]2Cl)c1
InChIInChI=1S/C48H77ClO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-26-39-27-22-28-40(37-39)47(53)55-36-25-35-54-46(52)32-21-18-17-20-29-41-42(44(50)38-43(41)49)30-23-31-45(51)48(4-2)33-24-34-48/h17,20,22-23,27-28,30,37,41-45,50-51H,3-16,18-19,21,24-26,29,31-36,38H2,1-2H3/b20-17-,30-23+/t41-,42-,43-,44-,45+/m1/s1
InChIKeyLMRWGMKQNNCOBC-FQNNHINCSA-N
MW785.59 g/mol
LogP12.41
Rot. Bonds31

About 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate

3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate (PubChem CID 71607609) has the molecular formula C48H77ClO6 and a molecular weight of 785.59 g/mol. Its IUPAC name is 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate.

Molecular Properties

Compound Name3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate
PubChem CID71607609
Molecular FormulaC48H77ClO6
Molecular Weight785.59 g/mol
Exact Mass784.54
IUPAC Name3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)OCCCOC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/C[C@H](O)C3(CC)CCC3)[C@H](O)C[C@H]2Cl)c1
InChIInChI=1S/C48H77ClO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-26-39-27-22-28-40(37-39)47(53)55-36-25-35-54-46(52)32-21-18-17-20-29-41-42(44(50)38-43(41)49)30-23-31-45(51)48(4-2)33-24-34-48/h17,20,22-23,27-28,30,37,41-45,50-51H,3-16,18-19,21,24-26,29,31-36,38H2,1-2H3/b20-17-,30-23+/t41-,42-,43-,44-,45+/m1/s1
InChIKeyLMRWGMKQNNCOBC-FQNNHINCSA-N
XLogP12.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.59
LogP ≤ 512.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate with MolForge

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Related Compounds

2-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxyethyl 3-hexadecoxybenzoate
CID 71607506
icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 90218945
[2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 71607678
(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one
CID 58319509
2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid
CID 154363535
methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67244027
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid
CID 151445337
(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
CID 88530323
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid
CID 90218889
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 70138738
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70272225
butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate
CID 59099651

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate?
The IUPAC name of 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate (CID 71607609) is 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate.
What is the SMILES notation for 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate?
The canonical SMILES for 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate is CCCCCCCCCCCCCCCCc1cccc(C(=O)OCCCOC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/C[C@H](O)C3(CC)CCC3)[C@H](O)C[C@H]2Cl)c1.
What is the InChIKey of 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate?
The InChIKey is LMRWGMKQNNCOBC-FQNNHINCSA-N. The full InChI is InChI=1S/C48H77ClO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-26-39-27-22-28-40(37-39)47(53)55-36-25-35-54-46(52)32-21-18-17-20-29-41-42(44(50)38-43(41)49)30-23-31-45(51)48(4-2)33-24-34-48/h17,20,22-23,27-28,30,37,41-45,50-51H,3-16,18-19,21,24-26,29,31-36,38H2,1-2H3/b20-17-,30-23+/t41-,42-,43-,44-,45+/m1/s1.
What are the key properties of 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate?
3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate has a molecular weight of 785.59 g/mol, XLogP of 12.41, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate is sourced from PubChem (CID 71607609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).