(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C33H57O20+ — CID 163182964

About (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 163182964) has the molecular formula C33H57O20+ and a molecular weight of 773.80 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163182964
• Molecular Formula: C33H57O20+
• Molecular Weight: 773.80 g/mol
• Exact Mass: 773.34
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC4C(O)CC(O)CC4[OH+]C3C3CCC(O)C(O)C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H56O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h10-46H,2-9H2,1H3/p+1/t10-,11?,12?,13?,14?,15?,16?,17?,18?,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29?,30+,31+,32-,33+/m0/s1
• InChIKey: DWYGWXBVOROHHI-SNLCGRKVSA-O
• XLogP: -6.83
• TPSA: 331.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.80
LogP ≤ 5	-6.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 163182964) is (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC4C(O)CC(O)CC4[OH+]C3C3CCC(O)C(O)C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is DWYGWXBVOROHHI-SNLCGRKVSA-O. The full InChI is InChI=1S/C33H56O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h10-46H,2-9H2,1H3/p+1/t10-,11?,12?,13?,14?,15?,16?,17?,18?,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29?,30+,31+,32-,33+/m0/s1.

What are the key properties of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 773.80 g/mol, XLogP of -6.83, 9 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163182964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).