calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate)

C44H72CaN6O24S4 — CID 87402641

About calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate)

calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate) (PubChem CID 87402641) has the molecular formula C44H72CaN6O24S4 and a molecular weight of 1237.42 g/mol. Its IUPAC name is calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate).

Molecular Properties

• Compound Name: calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate)
• PubChem CID: 87402641
• Molecular Formula: C44H72CaN6O24S4
• Molecular Weight: 1237.42 g/mol
• Exact Mass: 1236.31
• IUPAC Name: calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate)
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCC(=O)OCCCO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCC(=O)OCCCO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Ca+2]
• InChI: InChI=1S/2C22H37N3O12S2.Ca/c2*26-15(5-2-1-4-14-17-12(10-38-14)24-22(31)25-17)23-7-6-16(27)35-8-3-9-36-21-20(30)19(29)18(28)13(37-21)11-39(32,33)34;/h2*12-14,17-21,28-30H,1-11H2,(H,23,26)(H2,24,25,31)(H,32,33,34);/q;;+2/p-2/t2*12-,13+,14-,17-,18+,19-,20+,21-;/m00./s1
• InChIKey: ZADHUVCTGJLFJT-UHAQIIHESA-L
• XLogP: -5.34
• TPSA: 465.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.42
LogP ≤ 5	-5.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate)?

The IUPAC name of calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate) (CID 87402641) is calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate).

What is the SMILES notation for calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate)?

The canonical SMILES for calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate) is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCC(=O)OCCCO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCC(=O)OCCCO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Ca+2].

What is the InChIKey of calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate)?

The InChIKey is ZADHUVCTGJLFJT-UHAQIIHESA-L. The full InChI is InChI=1S/2C22H37N3O12S2.Ca/c2*26-15(5-2-1-4-14-17-12(10-38-14)24-22(31)25-17)23-7-6-16(27)35-8-3-9-36-21-20(30)19(29)18(28)13(37-21)11-39(32,33)34;/h2*12-14,17-21,28-30H,1-11H2,(H,23,26)(H2,24,25,31)(H,32,33,34);/q;;+2/p-2/t2*12-,13+,14-,17-,18+,19-,20+,21-;/m00./s1.

What are the key properties of calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate)?

calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate) has a molecular weight of 1237.42 g/mol, XLogP of -5.34, 30 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis([(2S,3S,4S,5R,6S)-6-[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoyloxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate) is sourced from PubChem (CID 87402641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).