(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C35H58O16 — CID 163125336

About (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 163125336) has the molecular formula C35H58O16 and a molecular weight of 734.83 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163125336
• Molecular Formula: C35H58O16
• Molecular Weight: 734.83 g/mol
• Exact Mass: 734.37
• IUPAC Name: (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3C4CC(C5CCC(O)CC5)OC5CC(O)CC(OC3C3CCC(O)C(O)C3)C54)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C35H58O16/c1-13-26(40)28(42)30(44)34(47-13)46-12-24-27(41)29(43)31(45)35(50-24)51-33-18-11-21(14-2-5-16(36)6-3-14)48-22-9-17(37)10-23(25(18)22)49-32(33)15-4-7-19(38)20(39)8-15/h13-45H,2-12H2,1H3/t13-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26-,27-,28+,29+,30+,31-,32?,33?,34+,35+/m1/s1
• InChIKey: AQLYSPVDTWWAJC-KMUQZKKZSA-N
• XLogP: -2.59
• TPSA: 257.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.83
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 163125336) is (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3C4CC(C5CCC(O)CC5)OC5CC(O)CC(OC3C3CCC(O)C(O)C3)C54)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is AQLYSPVDTWWAJC-KMUQZKKZSA-N. The full InChI is InChI=1S/C35H58O16/c1-13-26(40)28(42)30(44)34(47-13)46-12-24-27(41)29(43)31(45)35(50-24)51-33-18-11-21(14-2-5-16(36)6-3-14)48-22-9-17(37)10-23(25(18)22)49-32(33)15-4-7-19(38)20(39)8-15/h13-45H,2-12H2,1H3/t13-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26-,27-,28+,29+,30+,31-,32?,33?,34+,35+/m1/s1.

What are the key properties of (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 734.83 g/mol, XLogP of -2.59, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[3-(3,4-dihydroxycyclohexyl)-11-hydroxy-7-(4-hydroxycyclohexyl)-2,8-dioxatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163125336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).