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

C47H75ClO7 — CID 71607506

IUPAC2-[(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
SMILESCCCCCCCCCCCCCCCCOc1cccc(C(=O)OCCOC(=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/C47H75ClO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-33-53-39-26-22-25-38(36-39)46(52)55-35-34-54-45(51)30-20-17-16-19-27-40-41(43(49)37-42(40)48)28-23-29-44(50)47(4-2)31-24-32-47/h16,19,22-23,25-26,28,36,40-44,49-50H,3-15,17-18,20-21,24,27,29-35,37H2,1-2H3/b19-16-,28-23+/t40-,41-,42-,43-,44+/m1/s1
InChIKeyABWCBOBCXMTJBS-WOEWPKEKSA-N
MW787.56 g/mol
LogP11.86
Rot. Bonds31

About 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

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 (PubChem CID 71607506) has the molecular formula C47H75ClO7 and a molecular weight of 787.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71607506
Molecular FormulaC47H75ClO7
Molecular Weight787.56 g/mol
Exact Mass786.52
IUPAC Name2-[(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
SMILESCCCCCCCCCCCCCCCCOc1cccc(C(=O)OCCOC(=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/C47H75ClO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-33-53-39-26-22-25-38(36-39)46(52)55-35-34-54-45(51)30-20-17-16-19-27-40-41(43(49)37-42(40)48)28-23-29-44(50)47(4-2)31-24-32-47/h16,19,22-23,25-26,28,36,40-44,49-50H,3-15,17-18,20-21,24,27,29-35,37H2,1-2H3/b19-16-,28-23+/t40-,41-,42-,43-,44+/m1/s1
InChIKeyABWCBOBCXMTJBS-WOEWPKEKSA-N
XLogP11.86
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.56
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 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 with MolForge

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Related Compounds

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
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
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
6-(dihydroxyamino)oxyhexyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 70669015
(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one;(1R,2R,3R,4R)-4-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-[3-(5-methylthiophen-2-yl)propyl]cyclopentan-1-ol;1-[5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]thiophen-2-yl]ethanone;(E)-4-[(1S,2R,5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]-1-(1-ethylcyclobutyl)but-3-en-1-ol;1-(1-ethylcyclobutyl)-4-[(1R,2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]butan-1-ol;(E)-1-(1-ethylcyclobutyl)-4-[(1S,2R,5S)-2-isocyano-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol
CID 159512483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCOc1cccc(C(=O)OCCOC(=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 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?
The InChIKey is ABWCBOBCXMTJBS-WOEWPKEKSA-N. The full InChI is InChI=1S/C47H75ClO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-33-53-39-26-22-25-38(36-39)46(52)55-35-34-54-45(51)30-20-17-16-19-27-40-41(43(49)37-42(40)48)28-23-29-44(50)47(4-2)31-24-32-47/h16,19,22-23,25-26,28,36,40-44,49-50H,3-15,17-18,20-21,24,27,29-35,37H2,1-2H3/b19-16-,28-23+/t40-,41-,42-,43-,44+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 787.56 g/mol, XLogP of 11.86, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71607506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).