(2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C44H70O17 — CID 56962494

About (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 56962494) has the molecular formula C44H70O17 and a molecular weight of 871.03 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 56962494
• Molecular Formula: C44H70O17
• Molecular Weight: 871.03 g/mol
• Exact Mass: 870.46
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1CCC2(OC1)OC1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C44H70O17/c1-19-8-13-44(55-17-19)20(2)29-27(61-44)15-43(53)25-7-6-22-14-23(9-11-41(22,4)24(25)10-12-42(29,43)5)57-40-37(60-39-34(51)32(49)30(47)21(3)56-39)35(52)36(28(16-45)58-40)59-38-33(50)31(48)26(46)18-54-38/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19-,20+,21+,23+,24+,25-,26-,27?,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38+,39-,40+,41+,42-,43-,44?/m1/s1
• InChIKey: AONBXCCYURJCAY-OTIQMMGWSA-N
• XLogP: -0.03
• TPSA: 255.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.03
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	9
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,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 56962494) is (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1CCC2(OC1)OC1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is AONBXCCYURJCAY-OTIQMMGWSA-N. The full InChI is InChI=1S/C44H70O17/c1-19-8-13-44(55-17-19)20(2)29-27(61-44)15-43(53)25-7-6-22-14-23(9-11-41(22,4)24(25)10-12-42(29,43)5)57-40-37(60-39-34(51)32(49)30(47)21(3)56-39)35(52)36(28(16-45)58-40)59-38-33(50)31(48)26(46)18-54-38/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19-,20+,21+,23+,24+,25-,26-,27?,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38+,39-,40+,41+,42-,43-,44?/m1/s1.

What are the key properties of (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 871.03 g/mol, XLogP of -0.03, 7 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,5'R,7S,8R,9R,12S,13R,16S)-2-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 56962494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).