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

C31H39ClO11S — CID 70791097

IUPAC(2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)C(=O)[C@H](CCCCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1O
InChIInChI=1S/C31H39ClO11S/c1-31(2)27(38)16(7-4-6-10-21(34)42-30-25(37)23(35)24(36)26(43-30)29(40)41)17(28(31)39)13-11-15(33)12-14-20-22(32)18-8-3-5-9-19(18)44-20/h3,5,8-9,11,13,15-17,23-26,28,30,33,35-37,39H,4,6-7,10,12,14H2,1-2H3,(H,40,41)/b13-11+/t15?,16-,17-,23+,24+,25-,26+,28+,30?/m1/s1
InChIKeyYXGKFABQNHJTKY-ZVWBUFFXSA-N
MW655.16 g/mol
LogP2.60
Rot. Bonds12

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

(2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 70791097) has the molecular formula C31H39ClO11S and a molecular weight of 655.16 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID70791097
Molecular FormulaC31H39ClO11S
Molecular Weight655.16 g/mol
Exact Mass654.19
IUPAC Name(2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)C(=O)[C@H](CCCCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1O
InChIInChI=1S/C31H39ClO11S/c1-31(2)27(38)16(7-4-6-10-21(34)42-30-25(37)23(35)24(36)26(43-30)29(40)41)17(28(31)39)13-11-15(33)12-14-20-22(32)18-8-3-5-9-19(18)44-20/h3,5,8-9,11,13,15-17,23-26,28,30,33,35-37,39H,4,6-7,10,12,14H2,1-2H3,(H,40,41)/b13-11+/t15?,16-,17-,23+,24+,25-,26+,28+,30?/m1/s1
InChIKeyYXGKFABQNHJTKY-ZVWBUFFXSA-N
XLogP2.60
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.16
LogP ≤ 52.60
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-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-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-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 70791097) is (2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(C)C(=O)[C@H](CCCCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is YXGKFABQNHJTKY-ZVWBUFFXSA-N. The full InChI is InChI=1S/C31H39ClO11S/c1-31(2)27(38)16(7-4-6-10-21(34)42-30-25(37)23(35)24(36)26(43-30)29(40)41)17(28(31)39)13-11-15(33)12-14-20-22(32)18-8-3-5-9-19(18)44-20/h3,5,8-9,11,13,15-17,23-26,28,30,33,35-37,39H,4,6-7,10,12,14H2,1-2H3,(H,40,41)/b13-11+/t15?,16-,17-,23+,24+,25-,26+,28+,30?/m1/s1.
What are the key properties of (2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 655.16 g/mol, XLogP of 2.60, 12 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-[5-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]pentanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 70791097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).