(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

C38H43NO5SSi — CID 70670679

IUPAC(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESCC(C)(C[C@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1nc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H43NO5SSi/c1-38(2,46(44,28-15-7-5-8-16-28)29-17-9-6-10-18-29)26-27(37-39-32-20-13-14-21-35(32)45-37)23-24-31-30(33(40)25-34(31)41)19-11-3-4-12-22-36(42)43/h3,5-11,13-18,20-21,23-24,27,30-31,33,40,44H,4,12,19,22,25-26H2,1-2H3,(H,42,43)/b11-3-,24-23+/t27-,30+,31+,33-/m0/s1
InChIKeyFSUCYZKKFNQIHR-DZLHYIRCSA-N
MW653.92 g/mol
LogP6.63
Rot. Bonds14

About (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70670679) has the molecular formula C38H43NO5SSi and a molecular weight of 653.92 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID70670679
Molecular FormulaC38H43NO5SSi
Molecular Weight653.92 g/mol
Exact Mass653.26
IUPAC Name(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESCC(C)(C[C@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1nc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H43NO5SSi/c1-38(2,46(44,28-15-7-5-8-16-28)29-17-9-6-10-18-29)26-27(37-39-32-20-13-14-21-35(32)45-37)23-24-31-30(33(40)25-34(31)41)19-11-3-4-12-22-36(42)43/h3,5-11,13-18,20-21,23-24,27,30-31,33,40,44H,4,12,19,22,25-26H2,1-2H3,(H,42,43)/b11-3-,24-23+/t27-,30+,31+,33-/m0/s1
InChIKeyFSUCYZKKFNQIHR-DZLHYIRCSA-N
XLogP6.63
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.92
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 70670698
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 70670675
(E)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 67000399
7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 66999862
7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 66999971
(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71011331
(E)-7-[5-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 20527904
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 95065561
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
(Z)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 51520481
7-[(1S,2S,5S)-5-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 139032027
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 134688140

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (CID 70670679) is (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is CC(C)(C[C@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1nc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is FSUCYZKKFNQIHR-DZLHYIRCSA-N. The full InChI is InChI=1S/C38H43NO5SSi/c1-38(2,46(44,28-15-7-5-8-16-28)29-17-9-6-10-18-29)26-27(37-39-32-20-13-14-21-35(32)45-37)23-24-31-30(33(40)25-34(31)41)19-11-3-4-12-22-36(42)43/h3,5-11,13-18,20-21,23-24,27,30-31,33,40,44H,4,12,19,22,25-26H2,1-2H3,(H,42,43)/b11-3-,24-23+/t27-,30+,31+,33-/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 653.92 g/mol, XLogP of 6.63, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70670679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).