(1R,5R,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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

C30H24O12 — CID 101142577

About (1R,5R,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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 101142577) has the molecular formula C30H24O12 and a molecular weight of 576.51 g/mol. Its IUPAC name is (1R,5R,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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: 101142577
• Molecular Formula: C30H24O12
• Molecular Weight: 576.51 g/mol
• Exact Mass: 576.13
• IUPAC Name: (1R,5R,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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: Oc1ccc([C@@]23Oc4cc(O)cc(O)c4[C@H](c4c(cc(O)c5c4O[C@H](c4cc(O)c(O)c(O)c4)[C@@H](O)C5)O2)[C@H]3O)cc1
• InChI: InChI=1S/C30H24O12/c31-13-3-1-12(2-4-13)30-29(39)25(23-17(34)7-14(32)8-21(23)41-30)24-22(42-30)10-16(33)15-9-20(37)27(40-28(15)24)11-5-18(35)26(38)19(36)6-11/h1-8,10,20,25,27,29,31-39H,9H2/t20-,25+,27+,29+,30+/m0/s1
• InChIKey: DWIOQBZYELAYFO-LRTJBLFKSA-N
• XLogP: 2.79
• TPSA: 209.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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 101142577) is (1R,5R,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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 Oc1ccc([C@@]23Oc4cc(O)cc(O)c4[C@H](c4c(cc(O)c5c4O[C@H](c4cc(O)c(O)c(O)c4)[C@@H](O)C5)O2)[C@H]3O)cc1.

What is the InChIKey of (1R,5R,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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 DWIOQBZYELAYFO-LRTJBLFKSA-N. The full InChI is InChI=1S/C30H24O12/c31-13-3-1-12(2-4-13)30-29(39)25(23-17(34)7-14(32)8-21(23)41-30)24-22(42-30)10-16(33)15-9-20(37)27(40-28(15)24)11-5-18(35)26(38)19(36)6-11/h1-8,10,20,25,27,29,31-39H,9H2/t20-,25+,27+,29+,30+/m0/s1.

What are the key properties of (1R,5R,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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 576.51 g/mol, XLogP of 2.79, 2 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-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 101142577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).