(1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol

C36H64O15 — CID 11434114

About (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol

(1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol (PubChem CID 11434114) has the molecular formula C36H64O15 and a molecular weight of 736.89 g/mol. Its IUPAC name is (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol.

Molecular Properties

• Compound Name: (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol
• PubChem CID: 11434114
• Molecular Formula: C36H64O15
• Molecular Weight: 736.89 g/mol
• Exact Mass: 736.42
• IUPAC Name: (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol
• SMILES: CC#CCC[C@H](O)[C@H](C[C@H](O)[C@@H](O)[C@]1(O)O[C@H](C[C@H](COC)O[C@H]2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@H](C)[C@H](O)[C@H]1C)OC
• InChI: InChI=1S/C36H64O15/c1-10-11-12-13-24(37)27(45-8)15-25(38)33(41)36(43)20(3)31(39)19(2)26(51-36)14-23(18-44-7)49-30-17-35(6,42)34(22(5)48-30)50-29-16-28(46-9)32(40)21(4)47-29/h19-34,37-43H,12-18H2,1-9H3/t19-,20+,21+,22-,23+,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+/m0/s1
• InChIKey: WFMAVANCYYHNIU-CMNVJKLNSA-N
• XLogP: 0.20
• TPSA: 215.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.89
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol?

The IUPAC name of (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol (CID 11434114) is (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol.

What is the SMILES notation for (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol?

The canonical SMILES for (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol is CC#CCC[C@H](O)[C@H](C[C@H](O)[C@@H](O)[C@]1(O)O[C@H](C[C@H](COC)O[C@H]2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@H](C)[C@H](O)[C@H]1C)OC.

What is the InChIKey of (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol?

The InChIKey is WFMAVANCYYHNIU-CMNVJKLNSA-N. The full InChI is InChI=1S/C36H64O15/c1-10-11-12-13-24(37)27(45-8)15-25(38)33(41)36(43)20(3)31(39)19(2)26(51-36)14-23(18-44-7)49-30-17-35(6,42)34(22(5)48-30)50-29-16-28(46-9)32(40)21(4)47-29/h19-34,37-43H,12-18H2,1-9H3/t19-,20+,21+,22-,23+,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+/m0/s1.

What are the key properties of (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol?

(1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol has a molecular weight of 736.89 g/mol, XLogP of 0.20, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol is sourced from PubChem (CID 11434114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).