(1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol

C45H36O18 — CID 163039627

About (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol

(1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol (PubChem CID 163039627) has the molecular formula C45H36O18 and a molecular weight of 864.76 g/mol. Its IUPAC name is (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol.

Molecular Properties

• Compound Name: (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol
• PubChem CID: 163039627
• Molecular Formula: C45H36O18
• Molecular Weight: 864.76 g/mol
• Exact Mass: 864.19
• IUPAC Name: (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol
• SMILES: Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc4c(c(O)c3[C@@H]2[C@H]1O)[C@H](c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2)[C@H](O)[C@@H](c1ccc(O)c(O)c1)O4
• InChI: InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-30-35(39(36)57)37(40(58)42(60-30)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-29(56)41(61-43(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2/t29-,37+,38-,40+,41-,42-,44-,45+/m1/s1
• InChIKey: SOKYHUMNMVKLJW-YAJWWPKUSA-N
• XLogP: 4.24
• TPSA: 320.14 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.76
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	14
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 (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol?

The IUPAC name of (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol (CID 163039627) is (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol.

What is the SMILES notation for (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol?

The canonical SMILES for (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol is Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc4c(c(O)c3[C@@H]2[C@H]1O)[C@H](c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2)[C@H](O)[C@@H](c1ccc(O)c(O)c1)O4.

What is the InChIKey of (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol?

The InChIKey is SOKYHUMNMVKLJW-YAJWWPKUSA-N. The full InChI is InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-30-35(39(36)57)37(40(58)42(60-30)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-29(56)41(61-43(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2/t29-,37+,38-,40+,41-,42-,44-,45+/m1/s1.

What are the key properties of (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol?

(1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol has a molecular weight of 864.76 g/mol, XLogP of 4.24, 4 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol is sourced from PubChem (CID 163039627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).