(2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H39ClO11S — CID 90963992

IUPAC(2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)C(=O)[C@H](CC#CCCCC(=O)O)[C@@H](C=CC(O)CCc2sc3ccccc3c2Cl)[C@@H]1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H39ClO11S/c1-33(2)29(41)18(9-5-3-4-6-12-23(36)37)19(30(33)45-32-27(40)25(38)26(39)28(44-32)31(42)43)15-13-17(35)14-16-22-24(34)20-10-7-8-11-21(20)46-22/h7-8,10-11,13,15,17-19,25-28,30,32,35,38-40H,4,6,9,12,14,16H2,1-2H3,(H,36,37)(H,42,43)/t17?,18-,19-,25+,26+,27-,28+,30+,32?/m1/s1
InChIKeyJCKNPUHBSFNKAF-SKYRGNMVSA-N
MW679.18 g/mol
LogP3.17
Rot. Bonds12

About (2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 90963992) has the molecular formula C33H39ClO11S and a molecular weight of 679.18 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID90963992
Molecular FormulaC33H39ClO11S
Molecular Weight679.18 g/mol
Exact Mass678.19
IUPAC Name(2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)C(=O)[C@H](CC#CCCCC(=O)O)[C@@H](C=CC(O)CCc2sc3ccccc3c2Cl)[C@@H]1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H39ClO11S/c1-33(2)29(41)18(9-5-3-4-6-12-23(36)37)19(30(33)45-32-27(40)25(38)26(39)28(44-32)31(42)43)15-13-17(35)14-16-22-24(34)20-10-7-8-11-21(20)46-22/h7-8,10-11,13,15,17-19,25-28,30,32,35,38-40H,4,6,9,12,14,16H2,1-2H3,(H,36,37)(H,42,43)/t17?,18-,19-,25+,26+,27-,28+,30+,32?/m1/s1
InChIKeyJCKNPUHBSFNKAF-SKYRGNMVSA-N
XLogP3.17
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.18
LogP ≤ 53.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]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-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 90963992) is (2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(C)C(=O)[C@H](CC#CCCCC(=O)O)[C@@H](C=CC(O)CCc2sc3ccccc3c2Cl)[C@@H]1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is JCKNPUHBSFNKAF-SKYRGNMVSA-N. The full InChI is InChI=1S/C33H39ClO11S/c1-33(2)29(41)18(9-5-3-4-6-12-23(36)37)19(30(33)45-32-27(40)25(38)26(39)28(44-32)31(42)43)15-13-17(35)14-16-22-24(34)20-10-7-8-11-21(20)46-22/h7-8,10-11,13,15,17-19,25-28,30,32,35,38-40H,4,6,9,12,14,16H2,1-2H3,(H,36,37)(H,42,43)/t17?,18-,19-,25+,26+,27-,28+,30+,32?/m1/s1.
What are the key properties of (2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 679.18 g/mol, XLogP of 3.17, 12 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-[(1S,4R,5R)-4-(6-carboxyhex-2-ynyl)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2,2-dimethyl-3-oxocyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90963992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).