[(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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

C47H38O29 — CID 162839490

About [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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

[(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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 162839490) has the molecular formula C47H38O29 and a molecular weight of 1066.79 g/mol. Its IUPAC name is [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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: [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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: 162839490
• Molecular Formula: C47H38O29
• Molecular Weight: 1066.79 g/mol
• Exact Mass: 1066.15
• IUPAC Name: [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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]1CC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)O[C@@H]1[C@H]3[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C47H38O29/c48-13-6-12(41-26(42-38(65)37(64)39(66)47(71)76-42)24-25(46(70)75-41)23(34(61)36(63)35(24)62)20-9(13)3-16(51)28(55)31(20)58)40-19(73-43(67)8-1-14(49)27(54)15(50)2-8)7-72-44(68)10-4-17(52)29(56)32(59)21(10)22-11(45(69)74-40)5-18(53)30(57)33(22)60/h1-5,12,19,26,37-42,47,49-66,71H,6-7H2/t12-,19-,26-,37+,38+,39+,40-,41-,42-,47-/m0/s1
• InChIKey: LNVIQVQHBGLBAZ-QRYXFDQCSA-N
• XLogP: -0.15
• TPSA: 515.87 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.79
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

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 [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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 [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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 162839490) is [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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 [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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 [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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]1CC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)O[C@@H]1[C@H]3[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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 LNVIQVQHBGLBAZ-QRYXFDQCSA-N. The full InChI is InChI=1S/C47H38O29/c48-13-6-12(41-26(42-38(65)37(64)39(66)47(71)76-42)24-25(46(70)75-41)23(34(61)36(63)35(24)62)20-9(13)3-16(51)28(55)31(20)58)40-19(73-43(67)8-1-14(49)27(54)15(50)2-8)7-72-44(68)10-4-17(52)29(56)32(59)21(10)22-11(45(69)74-40)5-18(53)30(57)33(22)60/h1-5,12,19,26,37-42,47,49-66,71H,6-7H2/t12-,19-,26-,37+,38+,39+,40-,41-,42-,47-/m0/s1.

What are the key properties of [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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?

[(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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 1066.79 g/mol, XLogP of -0.15, 4 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-16-oxatetracyclo[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 162839490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).