(2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C45H60O23 — CID 162884250

About (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162884250) has the molecular formula C45H60O23 and a molecular weight of 968.95 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162884250
• Molecular Formula: C45H60O23
• Molecular Weight: 968.95 g/mol
• Exact Mass: 968.35
• IUPAC Name: (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@H]3OC[C@H]4[C@@H]3CO[C@H]4c3cc(OC)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc2OC)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C45H60O23/c1-56-23-7-18(8-24(57-2)42(23)67-44-37(54)35(52)33(50)30(14-47)65-44)32(49)29(13-46)64-41-25(58-3)9-19(10-26(41)59-4)39-21-16-63-40(22(21)17-62-39)20-11-27(60-5)43(28(12-20)61-6)68-45-38(55)36(53)34(51)31(15-48)66-45/h7-12,21-22,29-40,44-55H,13-17H2,1-6H3/t21-,22-,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40-,44+,45-/m0/s1
• InChIKey: ZMXVXNLFOWGKJM-NJTOVXPRSA-N
• XLogP: -1.36
• TPSA: 322.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.95
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162884250) is (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@H]3OC[C@H]4[C@@H]3CO[C@H]4c3cc(OC)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc2OC)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZMXVXNLFOWGKJM-NJTOVXPRSA-N. The full InChI is InChI=1S/C45H60O23/c1-56-23-7-18(8-24(57-2)42(23)67-44-37(54)35(52)33(50)30(14-47)65-44)32(49)29(13-46)64-41-25(58-3)9-19(10-26(41)59-4)39-21-16-63-40(22(21)17-62-39)20-11-27(60-5)43(28(12-20)61-6)68-45-38(55)36(53)34(51)31(15-48)66-45/h7-12,21-22,29-40,44-55H,13-17H2,1-6H3/t21-,22-,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40-,44+,45-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 968.95 g/mol, XLogP of -1.36, 19 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-2-[4-[(3R,3aR,6S,6aR)-6-[4-[(1S,2R)-1-[3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162884250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).