(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol

C46H74O16 — CID 11829004

About (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol (PubChem CID 11829004) has the molecular formula C46H74O16 and a molecular weight of 883.08 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol
• PubChem CID: 11829004
• Molecular Formula: C46H74O16
• Molecular Weight: 883.08 g/mol
• Exact Mass: 882.50
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol
• SMILES: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[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]2CO)[C@@H]1O
• InChI: InChI=1S/C46H74O16/c1-20-10-15-46(55-19-20)21(2)31-29(62-46)17-28-26-9-8-24-16-25(11-13-44(24,5)27(26)12-14-45(28,31)6)58-43-40(61-41-35(51)34(50)32(48)22(3)56-41)36(52)38(30(18-47)59-43)60-42-37(53)39(54-7)33(49)23(4)57-42/h8,20-23,25-43,47-53H,9-19H2,1-7H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45+,46-/m1/s1
• InChIKey: RULBCBXFBUHNAR-GDFNQWSMSA-N
• XLogP: 1.90
• TPSA: 224.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.08
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol (CID 11829004) is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol is CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[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]2CO)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol?

The InChIKey is RULBCBXFBUHNAR-GDFNQWSMSA-N. The full InChI is InChI=1S/C46H74O16/c1-20-10-15-46(55-19-20)21(2)31-29(62-46)17-28-26-9-8-24-16-25(11-13-44(24,5)27(26)12-14-45(28,31)6)58-43-40(61-41-35(51)34(50)32(48)22(3)56-41)36(52)38(30(18-47)59-43)60-42-37(53)39(54-7)33(49)23(4)57-42/h8,20-23,25-43,47-53H,9-19H2,1-7H3/t20-,21+,22+,23+,25+,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)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol has a molecular weight of 883.08 g/mol, XLogP of 1.90, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-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-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 11829004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).