[(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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

C55H32O33 — CID 163105164

About [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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 163105164) has the molecular formula C55H32O33 and a molecular weight of 1220.83 g/mol. Its IUPAC name is [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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: 163105164
• Molecular Formula: C55H32O33
• Molecular Weight: 1220.83 g/mol
• Exact Mass: 1220.08
• IUPAC Name: [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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=C(O[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(O)c(O)c(O)c3c2C(=O)O[C@H]1[C@H]3c1c(O)c(O)c2oc(=O)c3c(O)c(O)cc4oc(=O)c1c2c43)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C55H32O33/c56-12-1-8(2-13(57)32(12)62)49(75)84-19-7-82-50(76)9-3-14(58)34(64)37(67)20(9)21-10(4-15(59)35(65)38(21)68)51(77)85-45(19)48-47-28(26-30-27-23-18(83-53(30)79)6-17(61)33(63)31(23)55(81)86-46(27)44(74)42(26)72)25-29(54(80)87-47)24(40(70)43(73)41(25)71)22-11(52(78)88-48)5-16(60)36(66)39(22)69/h1-6,19,28,45,47-48,56-74H,7H2/t19-,28-,45-,47+,48+/m1/s1
• InChIKey: NCKJEPQXUIIESS-QVWPFDLFSA-N
• XLogP: 3.06
• TPSA: 576.29 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 4
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.83
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

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 [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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 163105164) is [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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=C(O[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(O)c(O)c(O)c3c2C(=O)O[C@H]1[C@H]3c1c(O)c(O)c2oc(=O)c3c(O)c(O)cc4oc(=O)c1c2c43)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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 NCKJEPQXUIIESS-QVWPFDLFSA-N. The full InChI is InChI=1S/C55H32O33/c56-12-1-8(2-13(57)32(12)62)49(75)84-19-7-82-50(76)9-3-14(58)34(64)37(67)20(9)21-10(4-15(59)35(65)38(21)68)51(77)85-45(19)48-47-28(26-30-27-23-18(83-53(30)79)6-17(61)33(63)31(23)55(81)86-46(27)44(74)42(26)72)25-29(54(80)87-47)24(40(70)43(73)41(25)71)22-11(52(78)88-48)5-16(60)36(66)39(22)69/h1-6,19,28,45,47-48,56-74H,7H2/t19-,28-,45-,47+,48+/m1/s1.

What are the key properties of [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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 1220.83 g/mol, XLogP of 3.06, 4 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(6,7,12,13-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)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),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 163105164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).