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

C34H26O22 — CID 10350318

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

(10R,11R)-10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione (PubChem CID 10350318) has the molecular formula C34H26O22 and a molecular weight of 786.56 g/mol. Its IUPAC name is (10R,11R)-10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-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-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
• PubChem CID: 10350318
• Molecular Formula: C34H26O22
• Molecular Weight: 786.56 g/mol
• Exact Mass: 786.09
• IUPAC Name: (10R,11R)-10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
• SMILES: O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2CO)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
• InChI: InChI=1S/C34H26O22/c35-5-16-30(56-34(52)10-4-14(39)24(44)28(48)20(10)18-8(32(50)54-16)2-12(37)22(42)26(18)46)29-15(40)6-53-31(49)7-1-11(36)21(41)25(45)17(7)19-9(33(51)55-29)3-13(38)23(43)27(19)47/h1-4,15-16,29-30,35-48H,5-6H2/t15-,16+,29-,30-/m1/s1
• InChIKey: AUFDYYXBIWBIPB-ALHZUIJYSA-N
• XLogP: 0.30
• TPSA: 388.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.56
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-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-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione (CID 10350318) is (10R,11R)-10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-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-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-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-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione is O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2CO)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O.

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

The InChIKey is AUFDYYXBIWBIPB-ALHZUIJYSA-N. The full InChI is InChI=1S/C34H26O22/c35-5-16-30(56-34(52)10-4-14(39)24(44)28(48)20(10)18-8(32(50)54-16)2-12(37)22(42)26(18)46)29-15(40)6-53-31(49)7-1-11(36)21(41)25(45)17(7)19-9(33(51)55-29)3-13(38)23(43)27(19)47/h1-4,15-16,29-30,35-48H,5-6H2/t15-,16+,29-,30-/m1/s1.

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

(10R,11R)-10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-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 786.56 g/mol, XLogP of 0.30, 2 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R)-10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-(hydroxymethyl)-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-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 10350318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).