(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

C27H22O14 — CID 102291509

IUPAC(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
SMILESO=C1O[C@H]2[C@@H]3OC(c4ccccc4)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIInChI=1S/C27H22O14/c28-12-6-10-15(19(32)17(12)30)16-11(7-13(29)18(31)20(16)33)25(35)40-23-22(39-24(10)34)21-14(38-26(23)36)8-37-27(41-21)9-4-2-1-3-5-9/h1-7,14,21-23,26-33,36H,8H2/t14-,21-,22+,23-,26?,27?/m1/s1
InChIKeyNFGBTLKLLDPYIG-UFLCBOMUSA-N
MW570.46 g/mol
LogP1.48
Rot. Bonds1

About (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

(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 (PubChem CID 102291509) has the molecular formula C27H22O14 and a molecular weight of 570.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102291509
Molecular FormulaC27H22O14
Molecular Weight570.46 g/mol
Exact Mass570.10
IUPAC Name(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
SMILESO=C1O[C@H]2[C@@H]3OC(c4ccccc4)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIInChI=1S/C27H22O14/c28-12-6-10-15(19(32)17(12)30)16-11(7-13(29)18(31)20(16)33)25(35)40-23-22(39-24(10)34)21-14(38-26(23)36)8-37-27(41-21)9-4-2-1-3-5-9/h1-7,14,21-23,26-33,36H,8H2/t14-,21-,22+,23-,26?,27?/m1/s1
InChIKeyNFGBTLKLLDPYIG-UFLCBOMUSA-N
XLogP1.48
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.46
LogP ≤ 51.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione
CID 163010028
(10R,13S,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione
CID 163010027
(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
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
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
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(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
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(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
(1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione
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(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1O[C@H]2[C@@H]3OC(c4ccccc4)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O.
What is the InChIKey of (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?
The InChIKey is NFGBTLKLLDPYIG-UFLCBOMUSA-N. The full InChI is InChI=1S/C27H22O14/c28-12-6-10-15(19(32)17(12)30)16-11(7-13(29)18(31)20(16)33)25(35)40-23-22(39-24(10)34)21-14(38-26(23)36)8-37-27(41-21)9-4-2-1-3-5-9/h1-7,14,21-23,26-33,36H,8H2/t14-,21-,22+,23-,26?,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.46 g/mol, XLogP of 1.48, 1 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102291509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).