(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

C62H52O17 — CID 162981836

About (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol (PubChem CID 162981836) has the molecular formula C62H52O17 and a molecular weight of 1069.08 g/mol. Its IUPAC name is (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol.

Molecular Properties

• Compound Name: (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
• PubChem CID: 162981836
• Molecular Formula: C62H52O17
• Molecular Weight: 1069.08 g/mol
• Exact Mass: 1068.32
• IUPAC Name: (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
• SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc([C@@H]3c4c(cc(O)cc4[C@@H]4c5c(O)cc6c7c5[C@H]([C@@H](c5ccc(O)cc5)c5c(O)cc(O)cc5[C@@H]7[C@@H](c5ccc(O)cc5)O6)[C@H]4c4ccc(O)cc4)O[C@H]3c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C62H52O17/c63-25-45-57(73)58(74)59(75)62(79-45)76-38-18-30(17-35(68)19-38)48-50-40(21-37(70)23-43(50)77-60(48)28-5-13-33(66)14-6-28)51-47(27-3-11-32(65)12-4-27)55-46(26-1-9-31(64)10-2-26)49-39(20-36(69)22-41(49)71)52-54-44(24-42(72)53(51)56(54)55)78-61(52)29-7-15-34(67)16-8-29/h1-24,45-48,51-52,55,57-75H,25H2/t45-,46+,47+,48-,51+,52+,55-,57-,58+,59-,60+,61-,62-/m1/s1
• InChIKey: LBHGUSIUQVPOKJ-YNTSJXIYSA-N
• XLogP: 7.91
• TPSA: 299.91 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.08
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol?

The IUPAC name of (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol (CID 162981836) is (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol.

What is the SMILES notation for (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol?

The canonical SMILES for (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol is OC[C@H]1O[C@@H](Oc2cc(O)cc([C@@H]3c4c(cc(O)cc4[C@@H]4c5c(O)cc6c7c5[C@H]([C@@H](c5ccc(O)cc5)c5c(O)cc(O)cc5[C@@H]7[C@@H](c5ccc(O)cc5)O6)[C@H]4c4ccc(O)cc4)O[C@H]3c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol?

The InChIKey is LBHGUSIUQVPOKJ-YNTSJXIYSA-N. The full InChI is InChI=1S/C62H52O17/c63-25-45-57(73)58(74)59(75)62(79-45)76-38-18-30(17-35(68)19-38)48-50-40(21-37(70)23-43(50)77-60(48)28-5-13-33(66)14-6-28)51-47(27-3-11-32(65)12-4-27)55-46(26-1-9-31(64)10-2-26)49-39(20-36(69)22-41(49)71)52-54-44(24-42(72)53(51)56(54)55)78-61(52)29-7-15-34(67)16-8-29/h1-24,45-48,51-52,55,57-75H,25H2/t45-,46+,47+,48-,51+,52+,55-,57-,58+,59-,60+,61-,62-/m1/s1.

What are the key properties of (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol?

(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol has a molecular weight of 1069.08 g/mol, XLogP of 7.91, 9 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol is sourced from PubChem (CID 162981836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).