(5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one

C47H36O17 — CID 163102358

IUPAC(5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one
SMILESO=C1C[C@@H]2c3c(cc(O)c([C@H]4c5c(O)cc6c(c5O[C@H](c5ccc(O)cc5)[C@@H]4O)[C@H]4c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O6)[C@@H]4O)c3O[C@H](c3ccc(O)c(O)c3)[C@@H]2O)O1
InChIInChI=1S/C47H36O17/c48-20-6-1-17(2-7-20)42-41(58)38(35-27(54)15-29-33-23(14-32(56)60-29)40(57)43(62-44(33)35)18-3-10-24(51)25(52)11-18)36-28(55)16-31-37(45(36)61-42)39-34-26(53)12-22(50)13-30(34)63-47(64-31,46(39)59)19-4-8-21(49)9-5-19/h1-13,15-16,23,38-43,46,48-55,57-59H,14H2/t23-,38+,39-,40-,41-,42-,43-,46-,47+/m1/s1
InChIKeyPGZNWCVHENRBJD-LXBYRAOQSA-N
MW872.79 g/mol
LogP4.98
Rot. Bonds4

About (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one

(5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one (PubChem CID 163102358) has the molecular formula C47H36O17 and a molecular weight of 872.79 g/mol. Its IUPAC name is (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name(5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one
PubChem CID163102358
Molecular FormulaC47H36O17
Molecular Weight872.79 g/mol
Exact Mass872.20
IUPAC Name(5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one
SMILESO=C1C[C@@H]2c3c(cc(O)c([C@H]4c5c(O)cc6c(c5O[C@H](c5ccc(O)cc5)[C@@H]4O)[C@H]4c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O6)[C@@H]4O)c3O[C@H](c3ccc(O)c(O)c3)[C@@H]2O)O1
InChIInChI=1S/C47H36O17/c48-20-6-1-17(2-7-20)42-41(58)38(35-27(54)15-29-33-23(14-32(56)60-29)40(57)43(62-44(33)35)18-3-10-24(51)25(52)11-18)36-28(55)16-31-37(45(36)61-42)39-34-26(53)12-22(50)13-30(34)63-47(64-31,46(39)59)19-4-8-21(49)9-5-19/h1-13,15-16,23,38-43,46,48-55,57-59H,14H2/t23-,38+,39-,40-,41-,42-,43-,46-,47+/m1/s1
InChIKeyPGZNWCVHENRBJD-LXBYRAOQSA-N
XLogP4.98
TPSA285.75 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.79
LogP ≤ 54.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one with MolForge

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Related Compounds

(1R,5R,6R,7S,13S)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 163337818
(1S,5R,6R,7R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 99649069
(1R,5S,6S,7R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 163195011
(7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
CID 102228987
(5R,6S,13S,21R)-13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 10626681
13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 14586214
(5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 101119651
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-18-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
CID 163064110
(1R,7S,15R,19R,26S,27R,31S,32R)-7,19,27-tris(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
CID 152771879
(1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol
CID 132991360
(1R,5R,6S,7R,13S,21R)-7,13-bis(3,4-dihydroxyphenyl)-5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol
CID 163039627
(1R,5R,6S,13R,21R)-13-(4-hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 101142577

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one?
The IUPAC name of (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one (CID 163102358) is (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one is O=C1C[C@@H]2c3c(cc(O)c([C@H]4c5c(O)cc6c(c5O[C@H](c5ccc(O)cc5)[C@@H]4O)[C@H]4c5c(O)cc(O)cc5O[C@@](c5ccc(O)cc5)(O6)[C@@H]4O)c3O[C@H](c3ccc(O)c(O)c3)[C@@H]2O)O1.
What is the InChIKey of (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one?
The InChIKey is PGZNWCVHENRBJD-LXBYRAOQSA-N. The full InChI is InChI=1S/C47H36O17/c48-20-6-1-17(2-7-20)42-41(58)38(35-27(54)15-29-33-23(14-32(56)60-29)40(57)43(62-44(33)35)18-3-10-24(51)25(52)11-18)36-28(55)16-31-37(45(36)61-42)39-34-26(53)12-22(50)13-30(34)63-47(64-31,46(39)59)19-4-8-21(49)9-5-19/h1-13,15-16,23,38-43,46,48-55,57-59H,14H2/t23-,38+,39-,40-,41-,42-,43-,46-,47+/m1/s1.
What are the key properties of (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one?
(5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one has a molecular weight of 872.79 g/mol, XLogP of 4.98, 4 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-10-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 163102358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).