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

C46H72O17 — CID 162995739

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

[(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 162995739) has the molecular formula C46H72O17 and a molecular weight of 897.06 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• PubChem CID: 162995739
• Molecular Formula: C46H72O17
• Molecular Weight: 897.06 g/mol
• Exact Mass: 896.48
• IUPAC Name: [(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H]2O)O[C@H]1C
• InChI: InChI=1S/C46H72O17/c1-21-9-14-46(56-18-21)22(2)32-30(63-46)16-29-27-8-7-25-15-26(10-12-43(25,5)28(27)11-13-44(29,32)6)59-41-38(62-40-34(51)33(50)36(23(3)57-40)58-24(4)49)35(52)37(31(17-47)60-41)61-42-39(53)45(54,19-48)20-55-42/h7,21-23,26-42,47-48,50-54H,8-20H2,1-6H3/t21-,22+,23+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-/m1/s1
• InChIKey: VTZQIDMQFKKHPM-MHPAOVONSA-N
• XLogP: 1.43
• TPSA: 241.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.06
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 162995739) is [(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

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

The canonical SMILES for [(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H]2O)O[C@H]1C.

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

The InChIKey is VTZQIDMQFKKHPM-MHPAOVONSA-N. The full InChI is InChI=1S/C46H72O17/c1-21-9-14-46(56-18-21)22(2)32-30(63-46)16-29-27-8-7-25-15-26(10-12-43(25,5)28(27)11-13-44(29,32)6)59-41-38(62-40-34(51)33(50)36(23(3)57-40)58-24(4)49)35(52)37(31(17-47)60-41)61-42-39(53)45(54,19-48)20-55-42/h7,21-23,26-42,47-48,50-54H,8-20H2,1-6H3/t21-,22+,23+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-/m1/s1.

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

[(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 897.06 g/mol, XLogP of 1.43, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 162995739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).