[(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

C27H40O8S — CID 11699316

About [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

[(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 11699316) has the molecular formula C27H40O8S and a molecular weight of 524.68 g/mol. Its IUPAC name is [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

• Compound Name: [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
• PubChem CID: 11699316
• Molecular Formula: C27H40O8S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.24
• IUPAC Name: [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
• SMILES: O=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O)OC[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C27H40O8S/c28-15-23(32)24(33)16-35-27(34)10-4-2-1-3-8-18-19(22(31)14-21(18)30)11-12-20(29)26-13-17-7-5-6-9-25(17)36-26/h5-7,9,13,18-24,28-33H,1-4,8,10-12,14-16H2/t18-,19-,20-,21+,22-,23-,24-/m1/s1
• InChIKey: ULMRCJWCABOZPC-VDRZETLSSA-N
• XLogP: 2.67
• TPSA: 147.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?

The IUPAC name of [(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) is [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.

What is the SMILES notation for [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?

The canonical SMILES for [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is O=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O)OC[C@@H](O)[C@H](O)CO.

What is the InChIKey of [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?

The InChIKey is ULMRCJWCABOZPC-VDRZETLSSA-N. The full InChI is InChI=1S/C27H40O8S/c28-15-23(32)24(33)16-35-27(34)10-4-2-1-3-8-18-19(22(31)14-21(18)30)11-12-20(29)26-13-17-7-5-6-9-25(17)36-26/h5-7,9,13,18-24,28-33H,1-4,8,10-12,14-16H2/t18-,19-,20-,21+,22-,23-,24-/m1/s1.

What are the key properties of [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?

[(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 524.68 g/mol, XLogP of 2.67, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2,3,4-trihydroxybutyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 11699316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).