(1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate

C39H55O42S7-9 — CID 91454634

About (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate

(1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 91454634) has the molecular formula C39H55O42S7-9 and a molecular weight of 1420.30 g/mol. Its IUPAC name is (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate
• PubChem CID: 91454634
• Molecular Formula: C39H55O42S7-9
• Molecular Weight: 1420.30 g/mol
• Exact Mass: 1419.03
• IUPAC Name: (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate
• SMILES: CO[C@@H]1C(COS(=O)(=O)[O-])O[C@H](O[C@@H]2C(C(=O)[O-])O[C@@H](O[C@@H]3C(COS(=O)(=O)[O-])O[C@@H](OC4(C)[C@@H]5C(C(=O)[O-])O[C@@H](O[C@@H]6C(COS(=O)(=O)[O-])O[C@H](C)C(OS(=O)(=O)[O-])C6OS(=O)(=O)[O-])C(C)[C@H]54)C(OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])C(C)C2C)C(C)C1C
• InChI: InChI=1S/C39H64O42S7/c1-12-14(3)35(70-18(23(12)65-8)9-66-82(44,45)46)72-24-13(2)15(4)36(76-31(24)34(42)43)73-27-20(11-68-84(50,51)52)71-38(32(81-88(62,63)64)30(27)80-87(59,60)61)77-39(7)21-16(5)37(75-28(22(21)39)33(40)41)74-26-19(10-67-83(47,48)49)69-17(6)25(78-85(53,54)55)29(26)79-86(56,57)58/h12-32,35-38H,9-11H2,1-8H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-9/t12?,13?,14?,15?,16?,17-,18?,19?,20?,21-,22+,23+,24+,25?,26-,27-,28?,29?,30+,31?,32?,35-,36-,37-,38+,39?/m1/s1
• InChIKey: ZLCLKHUDHWDOCT-XZMBVBHMSA-E
• XLogP: -8.64
• TPSA: 637.57 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1420.30
LogP ≤ 5	-8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate?

The IUPAC name of (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate (CID 91454634) is (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate.

What is the SMILES notation for (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate?

The canonical SMILES for (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate is CO[C@@H]1C(COS(=O)(=O)[O-])O[C@H](O[C@@H]2C(C(=O)[O-])O[C@@H](O[C@@H]3C(COS(=O)(=O)[O-])O[C@@H](OC4(C)[C@@H]5C(C(=O)[O-])O[C@@H](O[C@@H]6C(COS(=O)(=O)[O-])O[C@H](C)C(OS(=O)(=O)[O-])C6OS(=O)(=O)[O-])C(C)[C@H]54)C(OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])C(C)C2C)C(C)C1C.

What is the InChIKey of (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate?

The InChIKey is ZLCLKHUDHWDOCT-XZMBVBHMSA-E. The full InChI is InChI=1S/C39H64O42S7/c1-12-14(3)35(70-18(23(12)65-8)9-66-82(44,45)46)72-24-13(2)15(4)36(76-31(24)34(42)43)73-27-20(11-68-84(50,51)52)71-38(32(81-88(62,63)64)30(27)80-87(59,60)61)77-39(7)21-16(5)37(75-28(22(21)39)33(40)41)74-26-19(10-67-83(47,48)49)69-17(6)25(78-85(53,54)55)29(26)79-86(56,57)58/h12-32,35-38H,9-11H2,1-8H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-9/t12?,13?,14?,15?,16?,17-,18?,19?,20?,21-,22+,23+,24+,25?,26-,27-,28?,29?,30+,31?,32?,35-,36-,37-,38+,39?/m1/s1.

What are the key properties of (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate?

(1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 1420.30 g/mol, XLogP of -8.64, 28 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 91454634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).