7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

C48H70O11S2 — CID 159222651

IUPAC7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCO.COC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O.O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H34O5S.C23H32O5S.CH4O/c1-29-24(28)11-5-3-2-4-9-17-18(21(27)15-20(17)26)12-13-19(25)23-14-16-8-6-7-10-22(16)30-23;24-18(22-13-15-7-5-6-9-21(15)29-22)12-11-17-16(19(25)14-20(17)26)8-3-1-2-4-10-23(27)28;1-2/h6-8,10,14,17-21,25-27H,2-5,9,11-13,15H2,1H3;5-7,9,13,16-20,24-26H,1-4,8,10-12,14H2,(H,27,28);2H,1H3/t17-,18-,19-,20+,21-;16-,17-,18-,19+,20-;/m11./s1
InChIKeyKRWTZQCFABNIKJ-OKOAHCMSSA-N
MW887.21 g/mol
LogP8.69
Rot. Bonds22

About 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 159222651) has the molecular formula C48H70O11S2 and a molecular weight of 887.21 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
PubChem CID159222651
Molecular FormulaC48H70O11S2
Molecular Weight887.21 g/mol
Exact Mass886.44
IUPAC Name7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCO.COC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O.O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H34O5S.C23H32O5S.CH4O/c1-29-24(28)11-5-3-2-4-9-17-18(21(27)15-20(17)26)12-13-19(25)23-14-16-8-6-7-10-22(16)30-23;24-18(22-13-15-7-5-6-9-21(15)29-22)12-11-17-16(19(25)14-20(17)26)8-3-1-2-4-10-23(27)28;1-2/h6-8,10,14,17-21,25-27H,2-5,9,11-13,15H2,1H3;5-7,9,13,16-20,24-26H,1-4,8,10-12,14H2,(H,27,28);2H,1H3/t17-,18-,19-,20+,21-;16-,17-,18-,19+,20-;/m11./s1
InChIKeyKRWTZQCFABNIKJ-OKOAHCMSSA-N
XLogP8.69
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500887.21
LogP ≤ 58.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate with MolForge

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Related Compounds

[(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 11699316
7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid
CID 67000609
7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 77165204
7-[(1R,2R,3R,5S)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]-2-(hydroxymethyl)-2-propylheptanoic acid
CID 175161292
7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid
CID 77165229
7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid
CID 77165238
7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000347
methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate
CID 90440754
[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 123777187
(Z)-7-[(1R,2R,3S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-oxocyclopentyl]hept-5-enoic acid
CID 67000507
8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid
CID 90440756
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid
CID 70853038

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (CID 159222651) is 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is CO.COC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O.O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The InChIKey is KRWTZQCFABNIKJ-OKOAHCMSSA-N. The full InChI is InChI=1S/C24H34O5S.C23H32O5S.CH4O/c1-29-24(28)11-5-3-2-4-9-17-18(21(27)15-20(17)26)12-13-19(25)23-14-16-8-6-7-10-22(16)30-23;24-18(22-13-15-7-5-6-9-21(15)29-22)12-11-17-16(19(25)14-20(17)26)8-3-1-2-4-10-23(27)28;1-2/h6-8,10,14,17-21,25-27H,2-5,9,11-13,15H2,1H3;5-7,9,13,16-20,24-26H,1-4,8,10-12,14H2,(H,27,28);2H,1H3/t17-,18-,19-,20+,21-;16-,17-,18-,19+,20-;/m11./s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 887.21 g/mol, XLogP of 8.69, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 159222651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).