(2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol

C40H67O18+ — CID 163153069

About (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol

(2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol (PubChem CID 163153069) has the molecular formula C40H67O18+ and a molecular weight of 835.96 g/mol. Its IUPAC name is (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
• PubChem CID: 163153069
• Molecular Formula: C40H67O18+
• Molecular Weight: 835.96 g/mol
• Exact Mass: 835.43
• IUPAC Name: (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
• SMILES: COC1CC(C2[OH+]C3CC(O)CC4OC(C5C(O)CC(O)C6C[C@H](O)[C@@H](C7CCC(O)C(O)C7)OC65)CC(C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C43)CC(OC)C1O
• InChI: InChI=1S/C40H66O18/c1-52-27-6-15(7-28(53-2)32(27)48)37-39(58-40-35(51)34(50)33(49)29(13-41)56-40)18-11-26(54-24-8-16(42)9-25(55-37)30(18)24)31-22(46)12-20(44)17-10-23(47)36(57-38(17)31)14-3-4-19(43)21(45)5-14/h14-51H,3-13H2,1-2H3/p+1/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23-,24?,25?,26?,27?,28?,29+,30?,31?,32?,33+,34-,35+,36+,37?,38?,39?,40-/m0/s1
• InChIKey: MZQKQLUHQRMBAS-LAXUFAEPSA-O
• XLogP: -3.81
• TPSA: 290.71 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.96
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?

The IUPAC name of (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol (CID 163153069) is (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol is COC1CC(C2[OH+]C3CC(O)CC4OC(C5C(O)CC(O)C6C[C@H](O)[C@@H](C7CCC(O)C(O)C7)OC65)CC(C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C43)CC(OC)C1O.

What is the InChIKey of (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?

The InChIKey is MZQKQLUHQRMBAS-LAXUFAEPSA-O. The full InChI is InChI=1S/C40H66O18/c1-52-27-6-15(7-28(53-2)32(27)48)37-39(58-40-35(51)34(50)33(49)29(13-41)56-40)18-11-26(54-24-8-16(42)9-25(55-37)30(18)24)31-22(46)12-20(44)17-10-23(47)36(57-38(17)31)14-3-4-19(43)21(45)5-14/h14-51H,3-13H2,1-2H3/p+1/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23-,24?,25?,26?,27?,28?,29+,30?,31?,32?,33+,34-,35+,36+,37?,38?,39?,40-/m0/s1.

What are the key properties of (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol?

(2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol has a molecular weight of 835.96 g/mol, XLogP of -3.81, 8 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(3,4-dihydroxycyclohexyl)-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]tridecan-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 163153069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).