[(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

C54H42O36 — CID 163090963

About [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

[(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate (PubChem CID 163090963) has the molecular formula C54H42O36 and a molecular weight of 1266.89 g/mol. Its IUPAC name is [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 163090963
• Molecular Formula: C54H42O36
• Molecular Weight: 1266.89 g/mol
• Exact Mass: 1266.15
• IUPAC Name: [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@H]2OC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)O[C@H]12)c1cc(O)c(O)c(Oc2c(C(=O)O[C@@H]3O[C@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@@H]4[C@H](O)[C@H]3O)cc(O)c(O)c2O)c1
• InChI: InChI=1S/C54H42O36/c55-8-23-35(68)45-46(88-49(78)12-4-18(57)31(64)36(69)25(12)11-3-15(51(80)87-45)29(62)39(72)28(11)61)54(84-23)89-47(76)10-1-17(56)30(63)22(2-10)83-43-16(7-21(60)34(67)40(43)73)52(81)90-53-42(75)41(74)44-24(85-53)9-82-48(77)13-5-19(58)32(65)37(70)26(13)27-14(50(79)86-44)6-20(59)33(66)38(27)71/h1-7,23-24,35,41-42,44-46,53-75H,8-9H2/t23-,24-,35+,41+,42+,44-,45+,46-,53-,54+/m0/s1
• InChIKey: XYBPEASIVVIDSF-GWJJUJRISA-N
• XLogP: -0.19
• TPSA: 610.32 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.89
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	36

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,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate (CID 163090963) is [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate is O=C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@H]2OC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)O[C@H]12)c1cc(O)c(O)c(Oc2c(C(=O)O[C@@H]3O[C@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@@H]4[C@H](O)[C@H]3O)cc(O)c(O)c2O)c1.

What is the InChIKey of [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The InChIKey is XYBPEASIVVIDSF-GWJJUJRISA-N. The full InChI is InChI=1S/C54H42O36/c55-8-23-35(68)45-46(88-49(78)12-4-18(57)31(64)36(69)25(12)11-3-15(51(80)87-45)29(62)39(72)28(11)61)54(84-23)89-47(76)10-1-17(56)30(63)22(2-10)83-43-16(7-21(60)34(67)40(43)73)52(81)90-53-42(75)41(74)44-24(85-53)9-82-48(77)13-5-19(58)32(65)37(70)26(13)27-14(50(79)86-44)6-20(59)33(66)38(27)71/h1-7,23-24,35,41-42,44-46,53-75H,8-9H2/t23-,24-,35+,41+,42+,44-,45+,46-,53-,54+/m0/s1.

What are the key properties of [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

[(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate has a molecular weight of 1266.89 g/mol, XLogP of -0.19, 7 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11R,12R,13S,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10S,11R,13S,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163090963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).