(2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C29H50O17 — CID 163179020

About (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163179020) has the molecular formula C29H50O17 and a molecular weight of 670.70 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163179020
• Molecular Formula: C29H50O17
• Molecular Weight: 670.70 g/mol
• Exact Mass: 670.30
• IUPAC Name: (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COC1CC(C2OC3CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC(O)C3CC2O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)CC(OC)C1O
• InChI: InChI=1S/C29H50O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(32)5-11(6-14(12)43-27)42-28-25(38)23(36)21(34)18(8-30)45-28/h10-39H,3-9H2,1-2H3/t10?,11?,12?,13?,14?,15?,16?,17?,18-,19+,20?,21-,22+,23-,24+,25-,26+,27?,28-,29+/m1/s1
• InChIKey: LXTZGOVWUHWVHI-DRYFNUJSSA-N
• XLogP: -4.91
• TPSA: 266.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.70
LogP ≤ 5	-4.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163179020) is (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COC1CC(C2OC3CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC(O)C3CC2O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)CC(OC)C1O.

What is the InChIKey of (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LXTZGOVWUHWVHI-DRYFNUJSSA-N. The full InChI is InChI=1S/C29H50O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(32)5-11(6-14(12)43-27)42-28-25(38)23(36)21(34)18(8-30)45-28/h10-39H,3-9H2,1-2H3/t10?,11?,12?,13?,14?,15?,16?,17?,18-,19+,20?,21-,22+,23-,24+,25-,26+,27?,28-,29+/m1/s1.

What are the key properties of (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 670.70 g/mol, XLogP of -4.91, 9 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163179020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).