(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid

C33H43ClO10S — CID 58882407

IUPAC(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid
SMILESCC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H43ClO10S/c1-33(2)30(42)19(9-5-3-4-6-12-25(37)38)20(31(33)44-32-29(41)28(40)27(39)22(17-35)43-32)15-13-18(36)14-16-24-26(34)21-10-7-8-11-23(21)45-24/h3,5,7-8,10-11,13,15,18-20,22,27-29,31-32,35-36,39-41H,4,6,9,12,14,16-17H2,1-2H3,(H,37,38)/b5-3-,15-13+/t18?,19-,20-,22-,27-,28+,29-,31+,32?/m1/s1
InChIKeyNBSCQFANZMCFKD-IJMRRZCGSA-N
MW667.22 g/mol
LogP3.63
Rot. Bonds14

About (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid (PubChem CID 58882407) has the molecular formula C33H43ClO10S and a molecular weight of 667.22 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid
PubChem CID58882407
Molecular FormulaC33H43ClO10S
Molecular Weight667.22 g/mol
Exact Mass666.23
IUPAC Name(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid
SMILESCC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H43ClO10S/c1-33(2)30(42)19(9-5-3-4-6-12-25(37)38)20(31(33)44-32-29(41)28(40)27(39)22(17-35)43-32)15-13-18(36)14-16-24-26(34)21-10-7-8-11-23(21)45-24/h3,5,7-8,10-11,13,15,18-20,22,27-29,31-32,35-36,39-41H,4,6,9,12,14,16-17H2,1-2H3,(H,37,38)/b5-3-,15-13+/t18?,19-,20-,22-,27-,28+,29-,31+,32?/m1/s1
InChIKeyNBSCQFANZMCFKD-IJMRRZCGSA-N
XLogP3.63
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.22
LogP ≤ 53.63
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'}

Analyze (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid (CID 58882407) is (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid is CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid?
The InChIKey is NBSCQFANZMCFKD-IJMRRZCGSA-N. The full InChI is InChI=1S/C33H43ClO10S/c1-33(2)30(42)19(9-5-3-4-6-12-25(37)38)20(31(33)44-32-29(41)28(40)27(39)22(17-35)43-32)15-13-18(36)14-16-24-26(34)21-10-7-8-11-23(21)45-24/h3,5,7-8,10-11,13,15,18-20,22,27-29,31-32,35-36,39-41H,4,6,9,12,14,16-17H2,1-2H3,(H,37,38)/b5-3-,15-13+/t18?,19-,20-,22-,27-,28+,29-,31+,32?/m1/s1.
What are the key properties of (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid has a molecular weight of 667.22 g/mol, XLogP of 3.63, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3,3-dimethyl-2-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 58882407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).