7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol

C75H54O29 — CID 73296541

About 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol

7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol (PubChem CID 73296541) has the molecular formula C75H54O29 and a molecular weight of 1419.23 g/mol. Its IUPAC name is 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol.

Molecular Properties

• Compound Name: 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol
• PubChem CID: 73296541
• Molecular Formula: C75H54O29
• Molecular Weight: 1419.23 g/mol
• Exact Mass: 1418.28
• IUPAC Name: 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol
• SMILES: Oc1ccc2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC1(c2ccc(O)c(O)c2)Oc2cc(O)c3c(c2C4C1O)OC1(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c2C3C1O)OC1(c2ccc(O)c(O)c2)Oc2cc(O)c3c(c2C4C1O)OC(c1ccc(O)c(O)c1)C(O)C3
• InChI: InChI=1S/C75H54O29/c76-29-6-7-30-47(18-29)97-72(25-2-9-33(78)39(84)14-25)68(92)52(30)56-49(98-72)21-43(88)54-61-58-51(100-74(70(61)94,102-65(54)56)27-4-11-35(80)41(86)16-27)23-45(90)55-62-59-50(101-75(71(62)95,104-67(55)58)28-5-12-36(81)42(87)17-28)22-44(89)53-60-57-48(99-73(69(60)93,103-66(53)59)26-3-10-34(79)40(85)15-26)20-37(82)31-19-46(91)63(96-64(31)57)24-1-8-32(77)38(83)13-24/h1-18,20-23,46,52,60-63,68-71,76-95H,19H2
• InChIKey: CTGRQQXKZZLRBL-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 487.67 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 5
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1419.23
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol?

The IUPAC name of 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol (CID 73296541) is 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol.

What is the SMILES notation for 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol?

The canonical SMILES for 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol is Oc1ccc2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC1(c2ccc(O)c(O)c2)Oc2cc(O)c3c(c2C4C1O)OC1(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c2C3C1O)OC1(c2ccc(O)c(O)c2)Oc2cc(O)c3c(c2C4C1O)OC(c1ccc(O)c(O)c1)C(O)C3.

What is the InChIKey of 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol?

The InChIKey is CTGRQQXKZZLRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H54O29/c76-29-6-7-30-47(18-29)97-72(25-2-9-33(78)39(84)14-25)68(92)52(30)56-49(98-72)21-43(88)54-61-58-51(100-74(70(61)94,102-65(54)56)27-4-11-35(80)41(86)16-27)23-45(90)55-62-59-50(101-75(71(62)95,104-67(55)58)28-5-12-36(81)42(87)17-28)22-44(89)53-60-57-48(99-73(69(60)93,103-66(53)59)26-3-10-34(79)40(85)15-26)20-37(82)31-19-46(91)63(96-64(31)57)24-1-8-32(77)38(83)13-24/h1-18,20-23,46,52,60-63,68-71,76-95H,19H2.

What are the key properties of 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol?

7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol has a molecular weight of 1419.23 g/mol, XLogP of 6.83, 5 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 7,19,29,39,47-pentakis(3,4-dihydroxyphenyl)-6,8,18,20,28,30,38,46,48-nonaoxatetradecacyclo[27.21.1.17,25.111,19.135,47.02,27.05,26.09,24.010,21.012,17.031,50.034,49.036,45.037,42]tetrapentaconta-2(27),3,5(26),9(24),10(21),12(17),13,15,22,31(50),32,34(49),36(45),37(42),43-pentadecaene-3,15,23,33,40,43,51,52,53,54-decol is sourced from PubChem (CID 73296541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).