2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate

C56H85Cl2NO10 — CID 159642131

IUPAC2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OCCN3CCOCC3)[C@H](Cl)C[C@H]2O)cc1.CCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OCCO)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C30H46ClNO5.C26H39ClO5/c1-2-3-6-10-27(33)23-12-14-24(15-13-23)30-25(26(31)22-28(30)34)9-7-4-5-8-11-29(35)37-21-18-32-16-19-36-20-17-32;1-2-3-6-10-23(29)19-12-14-20(15-13-19)26-21(22(27)18-24(26)30)9-7-4-5-8-11-25(31)32-17-16-28/h4,7,12-15,25-28,30,33-34H,2-3,5-6,8-11,16-22H2,1H3;4,7,12-15,21-24,26,28-30H,2-3,5-6,8-11,16-18H2,1H3/b2*7-4-/t25-,26+,27?,28+,30+;21-,22+,23?,24+,26+/m00/s1
InChIKeyMQMKUKORTRXAAF-JIBSNBFESA-N
MW1003.20 g/mol
LogP10.39
Rot. Bonds29

About 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate

2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate (PubChem CID 159642131) has the molecular formula C56H85Cl2NO10 and a molecular weight of 1003.20 g/mol. Its IUPAC name is 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
PubChem CID159642131
Molecular FormulaC56H85Cl2NO10
Molecular Weight1003.20 g/mol
Exact Mass1001.56
IUPAC Name2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OCCN3CCOCC3)[C@H](Cl)C[C@H]2O)cc1.CCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OCCO)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C30H46ClNO5.C26H39ClO5/c1-2-3-6-10-27(33)23-12-14-24(15-13-23)30-25(26(31)22-28(30)34)9-7-4-5-8-11-29(35)37-21-18-32-16-19-36-20-17-32;1-2-3-6-10-23(29)19-12-14-20(15-13-19)26-21(22(27)18-24(26)30)9-7-4-5-8-11-25(31)32-17-16-28/h4,7,12-15,25-28,30,33-34H,2-3,5-6,8-11,16-22H2,1H3;4,7,12-15,21-24,26,28-30H,2-3,5-6,8-11,16-18H2,1H3/b2*7-4-/t25-,26+,27?,28+,30+;21-,22+,23?,24+,26+/m00/s1
InChIKeyMQMKUKORTRXAAF-JIBSNBFESA-N
XLogP10.39
TPSA166.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.20
LogP ≤ 510.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

propyl (E)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018056
ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate
CID 143891135
2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 123217656
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
(Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 158331537
methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 68865554
methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 70879852

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?
The IUPAC name of 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate (CID 159642131) is 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate is CCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OCCN3CCOCC3)[C@H](Cl)C[C@H]2O)cc1.CCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OCCO)[C@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?
The InChIKey is MQMKUKORTRXAAF-JIBSNBFESA-N. The full InChI is InChI=1S/C30H46ClNO5.C26H39ClO5/c1-2-3-6-10-27(33)23-12-14-24(15-13-23)30-25(26(31)22-28(30)34)9-7-4-5-8-11-29(35)37-21-18-32-16-19-36-20-17-32;1-2-3-6-10-23(29)19-12-14-20(15-13-19)26-21(22(27)18-24(26)30)9-7-4-5-8-11-25(31)32-17-16-28/h4,7,12-15,25-28,30,33-34H,2-3,5-6,8-11,16-22H2,1H3;4,7,12-15,21-24,26,28-30H,2-3,5-6,8-11,16-18H2,1H3/b2*7-4-/t25-,26+,27?,28+,30+;21-,22+,23?,24+,26+/m00/s1.
What are the key properties of 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?
2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate has a molecular weight of 1003.20 g/mol, XLogP of 10.39, 29 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 159642131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).