[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate

C54H42O36 — CID 163028214

About [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate

[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate (PubChem CID 163028214) has the molecular formula C54H42O36 and a molecular weight of 1266.89 g/mol. Its IUPAC name is [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate
• PubChem CID: 163028214
• Molecular Formula: C54H42O36
• Molecular Weight: 1266.89 g/mol
• Exact Mass: 1266.15
• IUPAC Name: [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1OC(CO)C(O)C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c(-c4c(C(=O)OC5OC(CO)C(O)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC56)cc(O)c(O)c4O)c3C(=O)OC12)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C54H42O36/c55-7-20-35(69)44-46(53(83-20)89-47(77)9-1-14(57)29(63)15(58)2-9)88-52(82)28-26(24-12(49(79)86-44)5-18(61)32(66)38(24)72)40(74)42(76)41(75)27(28)25-13(6-19(62)33(67)39(25)73)51(81)90-54-45-43(34(68)21(8-56)84-54)85-48(78)10-3-16(59)30(64)36(70)22(10)23-11(50(80)87-45)4-17(60)31(65)37(23)71/h1-6,20-21,34-35,43-46,53-76H,7-8H2
• InChIKey: OWXHVMVKLNSMBM-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 621.32 Ų
• H-Bond Donors: 22
• 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	-0.61
H-Bond Donors ≤ 5	22
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 [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate?

The IUPAC name of [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate (CID 163028214) is [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate is O=C(OC1OC(CO)C(O)C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c(-c4c(C(=O)OC5OC(CO)C(O)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC56)cc(O)c(O)c4O)c3C(=O)OC12)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate?

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

What are the key properties of [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate?

[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate has a molecular weight of 1266.89 g/mol, XLogP of -0.61, 7 rotatable bonds, 22 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163028214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).