[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate

C42H70O24 — CID 162807288

About [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate

[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate (PubChem CID 162807288) has the molecular formula C42H70O24 and a molecular weight of 959.00 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate
• PubChem CID: 162807288
• Molecular Formula: C42H70O24
• Molecular Weight: 959.00 g/mol
• Exact Mass: 958.43
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate
• SMILES: COC1CC(C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4CC5C(O)CC(O)CC5OC4C4CCC(O)C(O)C4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC(OC)C1OC
• InChI: InChI=1S/C42H70O24/c1-56-24-7-16(8-25(57-2)37(24)58-3)39(55)59-13-27-30(49)32(51)35(54)40(64-27)61-14-28-31(50)33(52)38(66-41-34(53)29(48)22(47)12-60-41)42(65-28)63-26-11-18-20(45)9-17(43)10-23(18)62-36(26)15-4-5-19(44)21(46)6-15/h15-38,40-54H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,21?,22-,23?,24?,25?,26?,27-,28-,29+,30-,31+,32+,33+,34-,35-,36?,37?,38-,40-,41+,42-/m1/s1
• InChIKey: LGMUYJOHOUYZQL-YWWSXHIFSA-N
• XLogP: -5.72
• TPSA: 361.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.00
LogP ≤ 5	-5.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate (CID 162807288) is [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate is COC1CC(C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4CC5C(O)CC(O)CC5OC4C4CCC(O)C(O)C4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC(OC)C1OC.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate?

The InChIKey is LGMUYJOHOUYZQL-YWWSXHIFSA-N. The full InChI is InChI=1S/C42H70O24/c1-56-24-7-16(8-25(57-2)37(24)58-3)39(55)59-13-27-30(49)32(51)35(54)40(64-27)61-14-28-31(50)33(52)38(66-41-34(53)29(48)22(47)12-60-41)42(65-28)63-26-11-18-20(45)9-17(43)10-23(18)62-36(26)15-4-5-19(44)21(46)6-15/h15-38,40-54H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,21?,22-,23?,24?,25?,26?,27-,28-,29+,30-,31+,32+,33+,34-,35-,36?,37?,38-,40-,41+,42-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate?

[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate has a molecular weight of 959.00 g/mol, XLogP of -5.72, 14 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate is sourced from PubChem (CID 162807288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).