[(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate

C40H64O13 — CID 163069435

About [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate

[(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 163069435) has the molecular formula C40H64O13 and a molecular weight of 752.94 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
• PubChem CID: 163069435
• Molecular Formula: C40H64O13
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.43
• IUPAC Name: [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CO[C@H](O[C@@H]2C[C@@H](O)C[C@H]3CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@H](C)CO7)[C@@H](C)[C@@H]6[C@]5(C)CC[C@@H]4[C@]32C)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C40H64O13/c1-18-9-12-40(48-16-18)19(2)30-27(53-40)15-26-24-8-7-22-13-23(42)14-29(39(22,6)25(24)10-11-38(26,30)5)51-36-34(46)35(28(17-47-36)50-21(4)41)52-37-33(45)32(44)31(43)20(3)49-37/h18-20,22-37,42-46H,7-17H2,1-6H3/t18-,19-,20-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-,40+/m0/s1
• InChIKey: AVELULGCHYLCQA-SZWSIEQYSA-N
• XLogP: 2.65
• TPSA: 182.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate (CID 163069435) is [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?

The canonical SMILES for [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@H]1CO[C@H](O[C@@H]2C[C@@H](O)C[C@H]3CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@H](C)CO7)[C@@H](C)[C@@H]6[C@]5(C)CC[C@@H]4[C@]32C)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?

The InChIKey is AVELULGCHYLCQA-SZWSIEQYSA-N. The full InChI is InChI=1S/C40H64O13/c1-18-9-12-40(48-16-18)19(2)30-27(53-40)15-26-24-8-7-22-13-23(42)14-29(39(22,6)25(24)10-11-38(26,30)5)51-36-34(46)35(28(17-47-36)50-21(4)41)52-37-33(45)32(44)31(43)20(3)49-37/h18-20,22-37,42-46H,7-17H2,1-6H3/t18-,19-,20-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-,40+/m0/s1.

What are the key properties of [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?

[(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 752.94 g/mol, XLogP of 2.65, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 163069435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).