(1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione

C56H64O26 — CID 11007695

IUPAC(1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]5C(COC(=O)[C@@H]23)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc3c(cc2[C@H]5c2cc(OC)c(OC)c(OC)c2)OCO3)OCO4)cc(OC)c1OC
InChIInChI=1S/C56H64O26/c1-67-33-7-21(8-34(68-2)51(33)71-5)39-23-11-29-31(77-19-75-29)13-25(23)49(81-55-47(63)45(61)43(59)37(15-57)79-55)27-17-74-54(66)42-28(18-73-53(65)41(27)39)50(82-56-48(64)46(62)44(60)38(16-58)80-56)26-14-32-30(76-20-78-32)12-24(26)40(42)22-9-35(69-3)52(72-6)36(10-22)70-4/h7-14,27-28,37-50,55-64H,15-20H2,1-6H3/t27-,28?,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,48+,49-,50-,55-,56-/m0/s1
InChIKeyLQOSVCHNBBWPJH-MBMSIYINSA-N
MW1153.10 g/mol
LogP0.47
Rot. Bonds14

About (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione

(1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione (PubChem CID 11007695) has the molecular formula C56H64O26 and a molecular weight of 1153.10 g/mol. Its IUPAC name is (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione.

Molecular Properties

Compound Name(1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione
PubChem CID11007695
Molecular FormulaC56H64O26
Molecular Weight1153.10 g/mol
Exact Mass1152.37
IUPAC Name(1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]5C(COC(=O)[C@@H]23)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc3c(cc2[C@H]5c2cc(OC)c(OC)c(OC)c2)OCO3)OCO4)cc(OC)c1OC
InChIInChI=1S/C56H64O26/c1-67-33-7-21(8-34(68-2)51(33)71-5)39-23-11-29-31(77-19-75-29)13-25(23)49(81-55-47(63)45(61)43(59)37(15-57)79-55)27-17-74-54(66)42-28(18-73-53(65)41(27)39)50(82-56-48(64)46(62)44(60)38(16-58)80-56)26-14-32-30(76-20-78-32)12-24(26)40(42)22-9-35(69-3)52(72-6)36(10-22)70-4/h7-14,27-28,37-50,55-64H,15-20H2,1-6H3/t27-,28?,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,48+,49-,50-,55-,56-/m0/s1
InChIKeyLQOSVCHNBBWPJH-MBMSIYINSA-N
XLogP0.47
TPSA343.66 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.10
LogP ≤ 50.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione with MolForge

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Related Compounds

(5R,5aR,8aS,9S)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 162969205
(5S,5aS,8aS,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10533021
(5S,5aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 169260456
(5R,5aR,8aR,9R)-9-(4-butoxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3056765
N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 58018218
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 22819965
(5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3056769
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
(5S,5aR,8aS,9R)-5-[[(2S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 98456097

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione?
The IUPAC name of (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione (CID 11007695) is (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione.
What is the SMILES notation for (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione?
The canonical SMILES for (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione is COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]5C(COC(=O)[C@@H]23)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc3c(cc2[C@H]5c2cc(OC)c(OC)c(OC)c2)OCO3)OCO4)cc(OC)c1OC.
What is the InChIKey of (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione?
The InChIKey is LQOSVCHNBBWPJH-MBMSIYINSA-N. The full InChI is InChI=1S/C56H64O26/c1-67-33-7-21(8-34(68-2)51(33)71-5)39-23-11-29-31(77-19-75-29)13-25(23)49(81-55-47(63)45(61)43(59)37(15-57)79-55)27-17-74-54(66)42-28(18-73-53(65)41(27)39)50(82-56-48(64)46(62)44(60)38(16-58)80-56)26-14-32-30(76-20-78-32)12-24(26)40(42)22-9-35(69-3)52(72-6)36(10-22)70-4/h7-14,27-28,37-50,55-64H,15-20H2,1-6H3/t27-,28?,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,48+,49-,50-,55-,56-/m0/s1.
What are the key properties of (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione?
(1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione has a molecular weight of 1153.10 g/mol, XLogP of 0.47, 14 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione is sourced from PubChem (CID 11007695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).