(5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one

C30H22O11 — CID 23872054

About (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one

(5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one (PubChem CID 23872054) has the molecular formula C30H22O11 and a molecular weight of 558.50 g/mol. Its IUPAC name is (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one.

Molecular Properties

• Compound Name: (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one
• PubChem CID: 23872054
• Molecular Formula: C30H22O11
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.12
• IUPAC Name: (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one
• SMILES: O=C1c2c(O)cc(O)cc2OC2(c3ccc(O)cc3)Oc3cc(O)c4c(c3C12)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C4
• InChI: InChI=1S/C30H22O11/c31-14-4-2-13(3-5-14)30-26(27(38)24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)28(39-29(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26,28,31-37H,10H2/t21-,26?,28+,30?/m1/s1
• InChIKey: GPKUBWUYEKQCMG-CGYWWSOSSA-N
• XLogP: 3.56
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one?

The IUPAC name of (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one (CID 23872054) is (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one.

What is the SMILES notation for (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one?

The canonical SMILES for (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one is O=C1c2c(O)cc(O)cc2OC2(c3ccc(O)cc3)Oc3cc(O)c4c(c3C12)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C4.

What is the InChIKey of (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one?

The InChIKey is GPKUBWUYEKQCMG-CGYWWSOSSA-N. The full InChI is InChI=1S/C30H22O11/c31-14-4-2-13(3-5-14)30-26(27(38)24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)28(39-29(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26,28,31-37H,10H2/t21-,26?,28+,30?/m1/s1.

What are the key properties of (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one?

(5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one has a molecular weight of 558.50 g/mol, XLogP of 3.56, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R)-5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one is sourced from PubChem (CID 23872054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).