7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone

C55H36O31 — CID 131752719

About 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone

7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone (PubChem CID 131752719) has the molecular formula C55H36O31 and a molecular weight of 1192.86 g/mol. Its IUPAC name is 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone.

Molecular Properties

• Compound Name: 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone
• PubChem CID: 131752719
• Molecular Formula: C55H36O31
• Molecular Weight: 1192.86 g/mol
• Exact Mass: 1192.12
• IUPAC Name: 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone
• SMILES: O=C1OCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O)C1OC(=O)C2C4=C(O)C(=O)C23Oc2c4c(cc(O)c2C13)OC(c1cc(O)c(O)c(O)c1)C(O)C4
• InChI: InChI=1S/C55H36O31/c56-14-7-21-10(3-20(62)44(81-21)9-1-15(57)33(63)16(58)2-9)45-26(14)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)82-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-45)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2
• InChIKey: JWYWLEDKHVAFKH-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 531.17 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 1
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.86
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

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 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone?

The IUPAC name of 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone (CID 131752719) is 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone.

What is the SMILES notation for 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone?

The canonical SMILES for 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone is O=C1OCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O)C1OC(=O)C2C4=C(O)C(=O)C23Oc2c4c(cc(O)c2C13)OC(c1cc(O)c(O)c(O)c1)C(O)C4.

What is the InChIKey of 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone?

The InChIKey is JWYWLEDKHVAFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36O31/c56-14-7-21-10(3-20(62)44(81-21)9-1-15(57)33(63)16(58)2-9)45-26(14)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)82-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-45)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2.

What are the key properties of 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone?

7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone has a molecular weight of 1192.86 g/mol, XLogP of 2.13, 1 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone is sourced from PubChem (CID 131752719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).