6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone

C50H32O28 — CID 163053281

IUPAC6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone
SMILESO=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5c6c4C(=O)Cc4c(O)c(O)c(c(c4-6)C(=O)C5)-c4c(cc(O)c(O)c4O)C(=O)OC(C(O)O3)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIInChI=1S/C50H32O28/c51-14-1-9-22-21-8-2-15(52)28(22)30(42(68)32(9)58)26-13(6-19(56)36(62)40(26)66)49(72)78-45-44-43(76-47(70)11-4-17(54)33(59)37(63)23(11)24-12(48(71)77-44)5-18(55)34(60)38(24)64)20(75-50(45)73)7-74-46(69)10-3-16(53)35(61)39(65)25(10)29(27(14)21)41(67)31(8)57/h3-6,20,43-45,50,53-68,73H,1-2,7H2
InChIKeyITHRCLOXJJMETN-UHFFFAOYSA-N
MW1080.78 g/mol
LogP2.30
Rot. Bonds

About 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone

6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone (PubChem CID 163053281) has the molecular formula C50H32O28 and a molecular weight of 1080.78 g/mol. Its IUPAC name is 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone.

Molecular Properties

Compound Name6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone
PubChem CID163053281
Molecular FormulaC50H32O28
Molecular Weight1080.78 g/mol
Exact Mass1080.11
IUPAC Name6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone
SMILESO=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5c6c4C(=O)Cc4c(O)c(O)c(c(c4-6)C(=O)C5)-c4c(cc(O)c(O)c4O)C(=O)OC(C(O)O3)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIInChI=1S/C50H32O28/c51-14-1-9-22-21-8-2-15(52)28(22)30(42(68)32(9)58)26-13(6-19(56)36(62)40(26)66)49(72)78-45-44-43(76-47(70)11-4-17(54)33(59)37(63)23(11)24-12(48(71)77-44)5-18(55)34(60)38(24)64)20(75-50(45)73)7-74-46(69)10-3-16(53)35(61)39(65)25(10)29(27(14)21)41(67)31(8)57/h3-6,20,43-45,50,53-68,73H,1-2,7H2
InChIKeyITHRCLOXJJMETN-UHFFFAOYSA-N
XLogP2.30
TPSA492.48 Ų
H-Bond Donors17
H-Bond Acceptors28
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.78
LogP ≤ 52.30
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1028

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'}

Analyze 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone with MolForge

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Related Compounds

(10R,11S,28R,29R,31R)-3,4,5,16,17,18,21,22,23,29,36,37,38-tridecahydroxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaene-8,13,26,34-tetrone
CID 162975207
(1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone
CID 10129709
(27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone
CID 162940112
(1R,2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
CID 162934482
[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[(7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl)oxy]-3,4,5-trihydroxybenzoate
CID 131753033
(14S,15S,19R)-14-[(10R,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
CID 162920122
(14S,15S,19R)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
CID 162920120
14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
CID 14035439
(1R,18S,19R,24R)-6,7,8,11,12,13,26-heptahydroxy-21-phenyl-2,17,20,22,25-pentaoxapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14-hexaene-3,16-dione
CID 102291509
(10S,11R,13R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone
CID 123208432
[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[(7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl)oxy]-3,4,5-trihydroxybenzoate
CID 163046469
[(10S,11R,29R,31S,32R)-3,4,5,16,17,18,21,22,23,36,37,38-dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.011,29.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-31-yl] 3,4,5-trihydroxybenzoate
CID 163016626

Frequently Asked Questions

What is the IUPAC name of 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone?
The IUPAC name of 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone (CID 163053281) is 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone.
What is the SMILES notation for 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone?
The canonical SMILES for 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone is O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5c6c4C(=O)Cc4c(O)c(O)c(c(c4-6)C(=O)C5)-c4c(cc(O)c(O)c4O)C(=O)OC(C(O)O3)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O.
What is the InChIKey of 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone?
The InChIKey is ITHRCLOXJJMETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32O28/c51-14-1-9-22-21-8-2-15(52)28(22)30(42(68)32(9)58)26-13(6-19(56)36(62)40(26)66)49(72)78-45-44-43(76-47(70)11-4-17(54)33(59)37(63)23(11)24-12(48(71)77-44)5-18(55)34(60)38(24)64)20(75-50(45)73)7-74-46(69)10-3-16(53)35(61)39(65)25(10)29(27(14)21)41(67)31(8)57/h3-6,20,43-45,50,53-68,73H,1-2,7H2.
What are the key properties of 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone?
6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone has a molecular weight of 1080.78 g/mol, XLogP of 2.30, 0 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,11,12,23,24,27,28,29,41,42,43,46,47,48,54-heptadecahydroxy-2,33,37,52,55-pentaoxaundecacyclo[33.18.2.04,9.010,19.013,18.016,25.017,22.026,31.036,53.039,44.045,50]pentapentaconta-4,6,8,10(19),11,13(18),16(25),17(22),23,26,28,30,39,41,43,45,47,49-octadecaene-3,15,20,32,38,51-hexone is sourced from PubChem (CID 163053281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).