[(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate

C41H28O27 — CID 162889460

About [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate

[(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate (PubChem CID 162889460) has the molecular formula C41H28O27 and a molecular weight of 952.65 g/mol. Its IUPAC name is [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 162889460
• Molecular Formula: C41H28O27
• Molecular Weight: 952.65 g/mol
• Exact Mass: 952.08
• IUPAC Name: [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C1Oc2c3c(O)c(O)c(O)c2[C@H](O)[C@H](O1)[C@H]([C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1-3
• InChI: InChI=1S/C41H28O27/c42-11-1-7(2-12(43)22(11)47)37(58)64-16-6-63-38(59)8-3-13(44)23(48)26(51)17(8)18-9(4-14(45)24(49)27(18)52)39(60)65-33(16)36-35-31(56)21-30(55)32(57)29(54)20(34(21)67-41(62)68-35)19-10(40(61)66-36)5-15(46)25(50)28(19)53/h1-5,16,31,33,35-36,42-57H,6H2/t16-,31+,33-,35+,36+/m1/s1
• InChIKey: MWAOQCUVCMOBKU-JZWXQLJESA-N
• XLogP: 1.70
• TPSA: 464.41 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.65
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate (CID 162889460) is [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate is O=C1Oc2c3c(O)c(O)c(O)c2[C@H](O)[C@H](O1)[C@H]([C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1-3.

What is the InChIKey of [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is MWAOQCUVCMOBKU-JZWXQLJESA-N. The full InChI is InChI=1S/C41H28O27/c42-11-1-7(2-12(43)22(11)47)37(58)64-16-6-63-38(59)8-3-13(44)23(48)26(51)17(8)18-9(4-14(45)24(49)27(18)52)39(60)65-33(16)36-35-31(56)21-30(55)32(57)29(54)20(34(21)67-41(62)68-35)19-10(40(61)66-36)5-15(46)25(50)28(19)53/h1-5,16,31,33,35-36,42-57H,6H2/t16-,31+,33-,35+,36+/m1/s1.

What are the key properties of [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

[(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 952.65 g/mol, XLogP of 1.70, 3 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11R)-10-[(14S,15S,20S)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16,18-trioxatetracyclo[13.4.1.05,19.06,11]icosa-1(19),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162889460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).