calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate)

C54H98CaO20S2 — CID 87348636

About calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate)

calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate) (PubChem CID 87348636) has the molecular formula C54H98CaO20S2 and a molecular weight of 1171.57 g/mol. Its IUPAC name is calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate).

Molecular Properties

• Compound Name: calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate)
• PubChem CID: 87348636
• Molecular Formula: C54H98CaO20S2
• Molecular Weight: 1171.57 g/mol
• Exact Mass: 1170.57
• IUPAC Name: calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate)
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCCO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCC/C=C\CCCCCCCC(=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/2C27H50O10S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(28)35-19-17-20-36-27-26(31)25(30)24(29)22(37-27)21-38(32,33)34;/h2*9-10,22,24-27,29-31H,2-8,11-21H2,1H3,(H,32,33,34);/q;;+2/p-2/b2*10-9-;/t2*22-,24-,25+,26-,27-;/m11./s1
• InChIKey: HMAHKAABDNDKNY-JBIAGSLWSA-L
• XLogP: 6.27
• TPSA: 325.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1171.57
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate)?

The IUPAC name of calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate) (CID 87348636) is calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate).

What is the SMILES notation for calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate)?

The canonical SMILES for calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate) is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCC/C=C\CCCCCCCC(=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,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate)?

The InChIKey is HMAHKAABDNDKNY-JBIAGSLWSA-L. The full InChI is InChI=1S/2C27H50O10S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(28)35-19-17-20-36-27-26(31)25(30)24(29)22(37-27)21-38(32,33)34;/h2*9-10,22,24-27,29-31H,2-8,11-21H2,1H3,(H,32,33,34);/q;;+2/p-2/b2*10-9-;/t2*22-,24-,25+,26-,27-;/m11./s1.

What are the key properties of calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate)?

calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate) has a molecular weight of 1171.57 g/mol, XLogP of 6.27, 44 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate) is sourced from PubChem (CID 87348636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).