(10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione

C50H40O27 — CID 163103230

About (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione

(10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione (PubChem CID 163103230) has the molecular formula C50H40O27 and a molecular weight of 1072.84 g/mol. Its IUPAC name is (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione.

Molecular Properties

• Compound Name: (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
• PubChem CID: 163103230
• Molecular Formula: C50H40O27
• Molecular Weight: 1072.84 g/mol
• Exact Mass: 1072.18
• IUPAC Name: (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
• SMILES: C[C@@H]1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1[C@@H](O)c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2
• InChI: InChI=1S/C50H40O27/c1-12-11-73-47(69)15-6-22(54)34(60)38(64)28(15)29-16(7-23(55)35(61)39(29)65)48(70)75-43(12)46-45(42(68)32-21(53)10-27-14(33(32)59)5-26(58)44(74-27)13-2-3-19(51)20(52)4-13)76-49(71)17-8-24(56)36(62)40(66)30(17)31-18(50(72)77-46)9-25(57)37(63)41(31)67/h2-4,6-10,12,26,42-46,51-68H,5,11H2,1H3/t12-,26+,42+,43-,44-,45-,46+/m1/s1
• InChIKey: XDVFQPRRJDZICN-KNJYQAHTSA-N
• XLogP: 3.18
• TPSA: 478.57 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.84
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	18
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'}

Frequently Asked Questions

What is the IUPAC name of (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione?

The IUPAC name of (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione (CID 163103230) is (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione.

What is the SMILES notation for (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione?

The canonical SMILES for (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione is C[C@@H]1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1[C@@H](O)c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2.

What is the InChIKey of (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione?

The InChIKey is XDVFQPRRJDZICN-KNJYQAHTSA-N. The full InChI is InChI=1S/C50H40O27/c1-12-11-73-47(69)15-6-22(54)34(60)38(64)28(15)29-16(7-23(55)35(61)39(29)65)48(70)75-43(12)46-45(42(68)32-21(53)10-27-14(33(32)59)5-26(58)44(74-27)13-2-3-19(51)20(52)4-13)76-49(71)17-8-24(56)36(62)40(66)30(17)31-18(50(72)77-46)9-25(57)37(63)41(31)67/h2-4,6-10,12,26,42-46,51-68H,5,11H2,1H3/t12-,26+,42+,43-,44-,45-,46+/m1/s1.

What are the key properties of (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione?

(10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione has a molecular weight of 1072.84 g/mol, XLogP of 3.18, 4 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R)-10-[(10S,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,17,18,19-hexahydroxy-11-methyl-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione is sourced from PubChem (CID 163103230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).