[10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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

C55H34O34 — CID 177411247

About [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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

[10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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 177411247) has the molecular formula C55H34O34 and a molecular weight of 1238.84 g/mol. Its IUPAC name is [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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: [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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: 177411247
• Molecular Formula: C55H34O34
• Molecular Weight: 1238.84 g/mol
• Exact Mass: 1238.09
• IUPAC Name: [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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=C(OC1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1[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)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C55H34O34/c56-15-1-9(2-16(57)31(15)63)49(76)84-22-8-83-50(77)10-3-17(58)32(64)37(69)23(10)24-11(4-18(59)33(65)38(24)70)51(78)85-44(22)48-47(88-52(79)12-5-19(60)34(66)39(71)25(12)26-13(53(80)89-48)6-20(61)35(67)40(26)72)42(74)30-29-28-27-14(54(81)86-46(28)43(75)41(30)73)7-21(62)36(68)45(27)87-55(29)82/h1-7,22,42,44,47-48,56-75H,8H2/t22?,42-,44?,47-,48-/m0/s1
• InChIKey: DMXRCGADJBGYAT-YIAVZRODSA-N
• XLogP: 2.65
• TPSA: 596.52 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 34
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.84
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	34

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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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 [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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 177411247) is [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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 [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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 [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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=C(OC1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1[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)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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 DMXRCGADJBGYAT-YIAVZRODSA-N. The full InChI is InChI=1S/C55H34O34/c56-15-1-9(2-16(57)31(15)63)49(76)84-22-8-83-50(77)10-3-17(58)32(64)37(69)23(10)24-11(4-18(59)33(65)38(24)70)51(78)85-44(22)48-47(88-52(79)12-5-19(60)34(66)39(71)25(12)26-13(53(80)89-48)6-20(61)35(67)40(26)72)42(74)30-29-28-27-14(54(81)86-46(28)43(75)41(30)73)7-21(62)36(68)45(27)87-55(29)82/h1-7,22,42,44,47-48,56-75H,8H2/t22?,42-,44?,47-,48-/m0/s1.

What are the key properties of [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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?

[10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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 1238.84 g/mol, XLogP of 2.65, 5 rotatable bonds, 20 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[(10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(S)-hydroxy-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)methyl]-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-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 177411247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).