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

C46H74O17 — CID 171669709

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

(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,4R,5'S,6S,7R,8R,9R,12R,13S,16R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171669709) has the molecular formula C46H74O17 and a molecular weight of 899.08 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,4R,5'S,6S,7R,8R,9R,12R,13S,16R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,4R,5'S,6S,7R,8R,9R,12R,13S,16R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 171669709
• Molecular Formula: C46H74O17
• Molecular Weight: 899.08 g/mol
• Exact Mass: 898.49
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,4R,5'S,6S,7R,8R,9R,12R,13S,16R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H]1CC[C@]2(OC1)O[C@@H]1CC3[C@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O[C@@H]6C[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@]1(O)[C@H]2C
• InChI: InChI=1S/C46H74O17/c1-20-8-13-45(57-19-20)22(3)46(56)31(63-45)16-27-25-7-6-23-15-24(9-11-43(23,4)26(25)10-12-44(27,46)5)58-42-40(59-28-14-21(2)32(49)36(53)33(28)50)39(35(52)30(18-48)61-42)62-41-38(55)37(54)34(51)29(17-47)60-41/h6,20-22,24-42,47-56H,7-19H2,1-5H3/t20-,21+,22-,24+,25-,26+,27?,28+,29-,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+,40-,41+,42-,43+,44+,45-,46-/m0/s1
• InChIKey: QQNAUTPWFXVXSS-AMMIDEFKSA-N
• XLogP: -0.01
• TPSA: 266.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.08
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	10
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 (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,4R,5'S,6S,7R,8R,9R,12R,13S,16R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,4R,5'S,6S,7R,8R,9R,12R,13S,16R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171669709) is (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,4R,5'S,6S,7R,8R,9R,12R,13S,16R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,4R,5'S,6S,7R,8R,9R,12R,13S,16R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1CC[C@]2(OC1)O[C@@H]1CC3[C@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O[C@@H]6C[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@]1(O)[C@H]2C.

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

The InChIKey is QQNAUTPWFXVXSS-AMMIDEFKSA-N. The full InChI is InChI=1S/C46H74O17/c1-20-8-13-45(57-19-20)22(3)46(56)31(63-45)16-27-25-7-6-23-15-24(9-11-43(23,4)26(25)10-12-44(27,46)5)58-42-40(59-28-14-21(2)32(49)36(53)33(28)50)39(35(52)30(18-48)61-42)62-41-38(55)37(54)34(51)29(17-47)60-41/h6,20-22,24-42,47-56H,7-19H2,1-5H3/t20-,21+,22-,24+,25-,26+,27?,28+,29-,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+,40-,41+,42-,43+,44+,45-,46-/m0/s1.

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

(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,4R,5'S,6S,7R,8R,9R,12R,13S,16R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 899.08 g/mol, XLogP of -0.01, 8 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,4R,5'S,6S,7R,8R,9R,12R,13S,16R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171669709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).