5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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

C35H32O16 — CID 14841174

About 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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

5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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 14841174) has the molecular formula C35H32O16 and a molecular weight of 708.63 g/mol. Its IUPAC name is 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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: 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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: 14841174
• Molecular Formula: C35H32O16
• Molecular Weight: 708.63 g/mol
• Exact Mass: 708.17
• IUPAC Name: 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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: Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1OC1OCC(O)C(O)C1O)OC(c1ccc(O)c(O)c1)C(O)C4
• InChI: InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2
• InChIKey: SFVJFSIQKBXNPZ-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 268.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.63
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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 14841174) is 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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 Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1OC1OCC(O)C(O)C1O)OC(c1ccc(O)c(O)c1)C(O)C4.

What is the InChIKey of 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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 SFVJFSIQKBXNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2.

What are the key properties of 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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?

5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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 708.63 g/mol, XLogP of 1.26, 4 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5,13-bis(3,4-dihydroxyphenyl)-21-(3,4,5-trihydroxyoxan-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 14841174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).