14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

About 14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione (PubChem CID 162989924) has the molecular formula C39H32O26 and a molecular weight of 916.66 g/mol. Its IUPAC name is 14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione.

Molecular Properties

Compound Name	14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
PubChem CID	162989924
Molecular Formula	C39H32O26
Molecular Weight	916.66 g/mol
Exact Mass	916.12
IUPAC Name	14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
SMILES	O=C1OCC(O)C(C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4C2(O)OCC(O)C(O)C2O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChI	InChI=1S/C39H32O26/c40-9-1-6-14(25(49)21(9)45)15-7(2-10(41)22(46)26(15)50)36(57)63-31(13(44)4-61-35(6)56)33-32-20(39(60)34(55)24(48)12(43)5-62-39)19-18(38(59)64-32)17(28(52)30(54)29(19)53)16-8(37(58)65-33)3-11(42)23(47)27(16)51/h1-3,12-13,20,24,31-34,40-55,60H,4-5H2
InChIKey	BRQIUQTWEVBWFF-UHFFFAOYSA-N
XLogP	-1.79
TPSA	458.34 Å²
H-Bond Donors	17
H-Bond Acceptors	26
Rotatable Bonds	2
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.66
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione?

The IUPAC name of 14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione (CID 162989924) is 14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione.

What is the SMILES notation for 14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione?

The canonical SMILES for 14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione is O=C1OCC(O)C(C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4C2(O)OCC(O)C(O)C2O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O.

What is the InChIKey of 14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione?

The InChIKey is BRQIUQTWEVBWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O26/c40-9-1-6-14(25(49)21(9)45)15-7(2-10(41)22(46)26(15)50)36(57)63-31(13(44)4-61-35(6)56)33-32-20(39(60)34(55)24(48)12(43)5-62-39)19-18(38(59)64-32)17(28(52)30(54)29(19)53)16-8(37(58)65-33)3-11(42)23(47)27(16)51/h1-3,12-13,20,24,31-34,40-55,60H,4-5H2.

What are the key properties of 14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione?

Where does this data come from?

All data for 14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione is sourced from PubChem (CID 162989924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).