(2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H41ClO11S — CID 58882447

About (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 58882447) has the molecular formula C33H41ClO11S and a molecular weight of 681.20 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 58882447
• Molecular Formula: C33H41ClO11S
• Molecular Weight: 681.20 g/mol
• Exact Mass: 680.21
• IUPAC Name: (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(CCc2sc3ccccc3c2Cl)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C33H41ClO11S/c1-33(2)29(40)18(9-5-3-4-6-12-23(35)36)19(30(33)41)15-13-17(14-16-22-24(34)20-10-7-8-11-21(20)46-22)44-32-27(39)25(37)26(38)28(45-32)31(42)43/h3,5,7-8,10-11,13,15,17-19,25-28,30,32,37-39,41H,4,6,9,12,14,16H2,1-2H3,(H,35,36)(H,42,43)/b5-3-,15-13+/t17?,18-,19-,25+,26+,27-,28+,30+,32?/m1/s1
• InChIKey: AVNXKYYSDQREJS-KXDYSWODSA-N
• XLogP: 3.72
• TPSA: 191.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.20
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 58882447) is (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(CCc2sc3ccccc3c2Cl)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is AVNXKYYSDQREJS-KXDYSWODSA-N. The full InChI is InChI=1S/C33H41ClO11S/c1-33(2)29(40)18(9-5-3-4-6-12-23(35)36)19(30(33)41)15-13-17(14-16-22-24(34)20-10-7-8-11-21(20)46-22)44-32-27(39)25(37)26(38)28(45-32)31(42)43/h3,5,7-8,10-11,13,15,17-19,25-28,30,32,37-39,41H,4,6,9,12,14,16H2,1-2H3,(H,35,36)(H,42,43)/b5-3-,15-13+/t17?,18-,19-,25+,26+,27-,28+,30+,32?/m1/s1.

What are the key properties of (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 681.20 g/mol, XLogP of 3.72, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[(E)-1-[(1R,2S,5R)-5-[(Z)-6-carboxyhex-2-enyl]-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58882447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).