(2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H37ClO11S — CID 58882411

IUPAC(2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H37ClO11S/c32-24-19-8-5-6-9-21(19)44-22(24)14-13-17(33)12-11-16-15-20(34)25(36)18(16)7-3-1-2-4-10-23(35)42-31-28(39)26(37)27(38)29(43-31)30(40)41/h1,3,5-6,8-9,11-12,16-18,20,26-29,31,33-34,37-39H,2,4,7,10,13-15H2,(H,40,41)/b3-1-,12-11+/t16-,17?,18+,20?,26-,27-,28+,29-,31?/m0/s1
InChIKeyNRBGCABTUYNQDW-VLHYWKKPSA-N
MW653.15 g/mol
LogP2.52
Rot. Bonds13

About (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 58882411) has the molecular formula C31H37ClO11S and a molecular weight of 653.15 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID58882411
Molecular FormulaC31H37ClO11S
Molecular Weight653.15 g/mol
Exact Mass652.17
IUPAC Name(2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H37ClO11S/c32-24-19-8-5-6-9-21(19)44-22(24)14-13-17(33)12-11-16-15-20(34)25(36)18(16)7-3-1-2-4-10-23(35)42-31-28(39)26(37)27(38)29(43-31)30(40)41/h1,3,5-6,8-9,11-12,16-18,20,26-29,31,33-34,37-39H,2,4,7,10,13-15H2,(H,40,41)/b3-1-,12-11+/t16-,17?,18+,20?,26-,27-,28+,29-,31?/m0/s1
InChIKeyNRBGCABTUYNQDW-VLHYWKKPSA-N
XLogP2.52
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.15
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 58882411) is (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(CCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is NRBGCABTUYNQDW-VLHYWKKPSA-N. The full InChI is InChI=1S/C31H37ClO11S/c32-24-19-8-5-6-9-21(19)44-22(24)14-13-17(33)12-11-16-15-20(34)25(36)18(16)7-3-1-2-4-10-23(35)42-31-28(39)26(37)27(38)29(43-31)30(40)41/h1,3,5-6,8-9,11-12,16-18,20,26-29,31,33-34,37-39H,2,4,7,10,13-15H2,(H,40,41)/b3-1-,12-11+/t16-,17?,18+,20?,26-,27-,28+,29-,31?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 653.15 g/mol, XLogP of 2.52, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58882411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).