(1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

C60H48O23 — CID 163840468

About (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

(1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol (PubChem CID 163840468) has the molecular formula C60H48O23 and a molecular weight of 1137.02 g/mol. Its IUPAC name is (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol.

Molecular Properties

• Compound Name: (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
• PubChem CID: 163840468
• Molecular Formula: C60H48O23
• Molecular Weight: 1137.02 g/mol
• Exact Mass: 1136.26
• IUPAC Name: (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
• SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C[C@H]2c1c(O)cc(O)c2c1O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
• InChI: InChI=1S/C60H48O23/c61-24-13-36(71)45-26(16-42(79-43(45)14-24)20-1-5-27(62)32(67)9-20)46-37(72)18-39(74)49-52-50-44(82-60(59(52)78,83-58(46)49)23-4-8-30(65)35(70)12-23)19-40(75)48-51(53(77)55(81-57(48)50)22-3-7-29(64)34(69)11-22)47-38(73)17-31(66)25-15-41(76)54(80-56(25)47)21-2-6-28(63)33(68)10-21/h1-14,17-19,26,41-42,51-55,59,61-78H,15-16H2/t26-,41-,42+,51+,52-,53-,54-,55-,59-,60-/m1/s1
• InChIKey: OLNXXMAYZDGSFM-LPYUAYMNSA-N
• XLogP: 6.72
• TPSA: 410.29 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1137.02
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol?

The IUPAC name of (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol (CID 163840468) is (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol.

What is the SMILES notation for (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol?

The canonical SMILES for (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol is Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C[C@H]2c1c(O)cc(O)c2c1O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2.

What is the InChIKey of (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol?

The InChIKey is OLNXXMAYZDGSFM-LPYUAYMNSA-N. The full InChI is InChI=1S/C60H48O23/c61-24-13-36(71)45-26(16-42(79-43(45)14-24)20-1-5-27(62)32(67)9-20)46-37(72)18-39(74)49-52-50-44(82-60(59(52)78,83-58(46)49)23-4-8-30(65)35(70)12-23)19-40(75)48-51(53(77)55(81-57(48)50)22-3-7-29(64)34(69)11-22)47-38(73)17-31(66)25-15-41(76)54(80-56(25)47)21-2-6-28(63)33(68)10-21/h1-14,17-19,26,41-42,51-55,59,61-78H,15-16H2/t26-,41-,42+,51+,52-,53-,54-,55-,59-,60-/m1/s1.

What are the key properties of (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol?

(1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol has a molecular weight of 1137.02 g/mol, XLogP of 6.72, 6 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol is sourced from PubChem (CID 163840468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).