(2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C54H54O20 — CID 102354045

About (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102354045) has the molecular formula C54H54O20 and a molecular weight of 1023.01 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 102354045
• Molecular Formula: C54H54O20
• Molecular Weight: 1023.01 g/mol
• Exact Mass: 1022.32
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](Oc2ccc(C(O)C3c4cc(O)cc(O)c4C(c4ccc(O)cc4)C3c3cc(O)cc4c3C(c3cc(O)cc(O)c3)C(c3ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc3)O4)cc2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C54H54O20/c55-20-37-46(64)48(66)50(68)53(73-37)70-31-9-3-23(4-10-31)45(63)44-33-16-29(60)18-35(62)41(33)39(22-1-7-26(57)8-2-22)43(44)34-17-30(61)19-36-42(34)40(25-13-27(58)15-28(59)14-25)52(72-36)24-5-11-32(12-6-24)71-54-51(69)49(67)47(65)38(21-56)74-54/h1-19,37-40,43-69H,20-21H2/t37-,38-,39?,40?,43?,44?,45?,46-,47-,48+,49+,50-,51-,52?,53-,54-/m1/s1
• InChIKey: QOWXKJZPJGBFMW-RFNUQKMHSA-N
• XLogP: 2.29
• TPSA: 349.60 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.01
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102354045) is (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2ccc(C(O)C3c4cc(O)cc(O)c4C(c4ccc(O)cc4)C3c3cc(O)cc4c3C(c3cc(O)cc(O)c3)C(c3ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc3)O4)cc2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QOWXKJZPJGBFMW-RFNUQKMHSA-N. The full InChI is InChI=1S/C54H54O20/c55-20-37-46(64)48(66)50(68)53(73-37)70-31-9-3-23(4-10-31)45(63)44-33-16-29(60)18-35(62)41(33)39(22-1-7-26(57)8-2-22)43(44)34-17-30(61)19-36-42(34)40(25-13-27(58)15-28(59)14-25)52(72-36)24-5-11-32(12-6-24)71-54-51(69)49(67)47(65)38(21-56)74-54/h1-19,37-40,43-69H,20-21H2/t37-,38-,39?,40?,43?,44?,45?,46-,47-,48+,49+,50-,51-,52?,53-,54-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1023.01 g/mol, XLogP of 2.29, 12 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102354045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).