(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid

C31H39ClO10S — CID 58882413

IUPAC(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C31H39ClO10S/c32-26-20-8-5-6-9-23(20)43-24(26)14-13-18(34)12-11-17-15-21(27(37)19(17)7-3-1-2-4-10-25(35)36)41-31-30(40)29(39)28(38)22(16-33)42-31/h1,3,5-6,8-9,11-12,17-19,21-22,28-31,33-34,38-40H,2,4,7,10,13-16H2,(H,35,36)/b3-1-,12-11+/t17-,18?,19+,21?,22+,28+,29-,30+,31?/m0/s1
InChIKeyASDVJABFTBLAEJ-WDQBAQPESA-N
MW639.16 g/mol
LogP3.00
Rot. Bonds14

About (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid (PubChem CID 58882413) has the molecular formula C31H39ClO10S and a molecular weight of 639.16 g/mol. Its IUPAC name is (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid
PubChem CID58882413
Molecular FormulaC31H39ClO10S
Molecular Weight639.16 g/mol
Exact Mass638.20
IUPAC Name(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl
InChIInChI=1S/C31H39ClO10S/c32-26-20-8-5-6-9-23(20)43-24(26)14-13-18(34)12-11-17-15-21(27(37)19(17)7-3-1-2-4-10-25(35)36)41-31-30(40)29(39)28(38)22(16-33)42-31/h1,3,5-6,8-9,11-12,17-19,21-22,28-31,33-34,38-40H,2,4,7,10,13-16H2,(H,35,36)/b3-1-,12-11+/t17-,18?,19+,21?,22+,28+,29-,30+,31?/m0/s1
InChIKeyASDVJABFTBLAEJ-WDQBAQPESA-N
XLogP3.00
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.16
LogP ≤ 53.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid (CID 58882413) is (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl.
What is the InChIKey of (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid?
The InChIKey is ASDVJABFTBLAEJ-WDQBAQPESA-N. The full InChI is InChI=1S/C31H39ClO10S/c32-26-20-8-5-6-9-23(20)43-24(26)14-13-18(34)12-11-17-15-21(27(37)19(17)7-3-1-2-4-10-25(35)36)41-31-30(40)29(39)28(38)22(16-33)42-31/h1,3,5-6,8-9,11-12,17-19,21-22,28-31,33-34,38-40H,2,4,7,10,13-16H2,(H,35,36)/b3-1-,12-11+/t17-,18?,19+,21?,22+,28+,29-,30+,31?/m0/s1.
What are the key properties of (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid has a molecular weight of 639.16 g/mol, XLogP of 3.00, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 58882413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).