(5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol

C38H38O18 — CID 101008357

About (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol

(5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol (PubChem CID 101008357) has the molecular formula C38H38O18 and a molecular weight of 782.70 g/mol. Its IUPAC name is (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol.

Molecular Properties

• Compound Name: (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol
• PubChem CID: 101008357
• Molecular Formula: C38H38O18
• Molecular Weight: 782.70 g/mol
• Exact Mass: 782.21
• IUPAC Name: (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol
• SMILES: COc1cc(C23Oc4cc(O)cc(O)c4C(c4c(cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C5)O2)C3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C38H38O18/c1-50-24-6-14(7-25(51-2)30(24)46)38-36(54-37-33(49)32(48)31(47)26(12-39)52-37)29(27-20(44)8-15(40)9-22(27)55-38)28-23(56-38)11-18(42)16-10-21(45)34(53-35(16)28)13-3-4-17(41)19(43)5-13/h3-9,11,21,26,29,31-34,36-37,39-49H,10,12H2,1-2H3/t21-,26+,29?,31+,32-,33+,34+,36?,37-,38?/m0/s1
• InChIKey: WTDFSZQLRICYJO-UNODPQRESA-N
• XLogP: 0.93
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.70
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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 (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol?

The IUPAC name of (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol (CID 101008357) is (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol.

What is the SMILES notation for (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol?

The canonical SMILES for (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol is COc1cc(C23Oc4cc(O)cc(O)c4C(c4c(cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C5)O2)C3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol?

The InChIKey is WTDFSZQLRICYJO-UNODPQRESA-N. The full InChI is InChI=1S/C38H38O18/c1-50-24-6-14(7-25(51-2)30(24)46)38-36(54-37-33(49)32(48)31(47)26(12-39)52-37)29(27-20(44)8-15(40)9-22(27)55-38)28-23(56-38)11-18(42)16-10-21(45)34(53-35(16)28)13-3-4-17(41)19(43)5-13/h3-9,11,21,26,29,31-34,36-37,39-49H,10,12H2,1-2H3/t21-,26+,29?,31+,32-,33+,34+,36?,37-,38?/m0/s1.

What are the key properties of (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol?

(5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol has a molecular weight of 782.70 g/mol, XLogP of 0.93, 7 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetrol is sourced from PubChem (CID 101008357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).