(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal

C31H39ClO9S — CID 88972627

IUPAC(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal
SMILESO=CCCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H39ClO9S/c32-26-21-9-5-6-10-24(21)42-25(26)14-13-19(40-31-30(39)29(38)28(37)23(17-34)41-31)12-11-18-16-22(35)27(36)20(18)8-4-2-1-3-7-15-33/h2,4-6,9-12,15,18-20,22-23,28-31,34-35,37-39H,1,3,7-8,13-14,16-17H2/b4-2-,12-11+/t18-,19?,20+,22?,23+,28+,29-,30+,31?/m0/s1
InChIKeyKMAZREQUOHQZKD-CGGNVNFXSA-N
MW623.16 g/mol
LogP3.11
Rot. Bonds14

About (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal

(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal (PubChem CID 88972627) has the molecular formula C31H39ClO9S and a molecular weight of 623.16 g/mol. Its IUPAC name is (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal.

Molecular Properties

Compound Name(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal
PubChem CID88972627
Molecular FormulaC31H39ClO9S
Molecular Weight623.16 g/mol
Exact Mass622.20
IUPAC Name(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal
SMILESO=CCCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H39ClO9S/c32-26-21-9-5-6-10-24(21)42-25(26)14-13-19(40-31-30(39)29(38)28(37)23(17-34)41-31)12-11-18-16-22(35)27(36)20(18)8-4-2-1-3-7-15-33/h2,4-6,9-12,15,18-20,22-23,28-31,34-35,37-39H,1,3,7-8,13-14,16-17H2/b4-2-,12-11+/t18-,19?,20+,22?,23+,28+,29-,30+,31?/m0/s1
InChIKeyKMAZREQUOHQZKD-CGGNVNFXSA-N
XLogP3.11
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.16
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal 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-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal?
The IUPAC name of (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal (CID 88972627) is (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal.
What is the SMILES notation for (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal?
The canonical SMILES for (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal is O=CCCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(CCc1sc2ccccc2c1Cl)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal?
The InChIKey is KMAZREQUOHQZKD-CGGNVNFXSA-N. The full InChI is InChI=1S/C31H39ClO9S/c32-26-21-9-5-6-10-24(21)42-25(26)14-13-19(40-31-30(39)29(38)28(37)23(17-34)41-31)12-11-18-16-22(35)27(36)20(18)8-4-2-1-3-7-15-33/h2,4-6,9-12,15,18-20,22-23,28-31,34-35,37-39H,1,3,7-8,13-14,16-17H2/b4-2-,12-11+/t18-,19?,20+,22?,23+,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-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal?
(Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal has a molecular weight of 623.16 g/mol, XLogP of 3.11, 14 rotatable bonds, 5 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-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enal is sourced from PubChem (CID 88972627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).