(3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate

C47H34O31 — CID 163017539

IUPAC(3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate
SMILESO=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC3C2OC(=O)C24CC(=O)C(OC25C(=O)OC2C(O)COC25O)C2(O)Oc5c(O)c(O)cc(c5C24)C(=O)OC13)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C47H34O31/c48-13-1-9(2-14(49)24(13)55)37(61)76-41-33-32-30(20(71-41)8-69-38(62)10-3-15(50)25(56)28(59)21(10)22-11(39(63)72-32)4-16(51)26(57)29(22)60)74-42(65)44-6-18(53)35(78-46(44)43(66)75-36-19(54)7-70-47(36,46)68)45(67)34(44)23-12(40(64)73-33)5-17(52)27(58)31(23)77-45/h1-5,19-20,30,32-36,41,48-52,54-60,67-68H,6-8H2
InChIKeyAKEFODHXTXUPTC-UHFFFAOYSA-N
MW1094.76 g/mol
LogP-2.19
Rot. Bonds2

About (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate

(3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate (PubChem CID 163017539) has the molecular formula C47H34O31 and a molecular weight of 1094.76 g/mol. Its IUPAC name is (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name(3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate
PubChem CID163017539
Molecular FormulaC47H34O31
Molecular Weight1094.76 g/mol
Exact Mass1094.11
IUPAC Name(3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate
SMILESO=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC3C2OC(=O)C24CC(=O)C(OC25C(=O)OC2C(O)COC25O)C2(O)Oc5c(O)c(O)cc(c5C24)C(=O)OC13)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C47H34O31/c48-13-1-9(2-14(49)24(13)55)37(61)76-41-33-32-30(20(71-41)8-69-38(62)10-3-15(50)25(56)28(59)21(10)22-11(39(63)72-32)4-16(51)26(57)29(22)60)74-42(65)44-6-18(53)35(78-46(44)43(66)75-36-19(54)7-70-47(36,46)68)45(67)34(44)23-12(40(64)73-33)5-17(52)27(58)31(23)77-45/h1-5,19-20,30,32-36,41,48-52,54-60,67-68H,6-8H2
InChIKeyAKEFODHXTXUPTC-UHFFFAOYSA-N
XLogP-2.19
TPSA495.01 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds2
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.76
LogP ≤ 5-2.19
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1031

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 (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

[(1R,4S,6S,7R,10S,15R,16S,34R,36S,37R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate
CID 25156707
[(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate
CID 70697897
[(1R,4S,6S,7S,10S,15R,16S,34R,36S,37R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-9,14,17,32,35,38,47-heptaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate
CID 45481550
(3',4',10,11,12,15,16,17,30,31,34,35,40-tridecahydroxy-2,7,19,27-tetraoxospiro[3,6,20,23,26,33,36,39-octaoxadecacyclo[26.13.2.114,18.01,37.04,22.05,25.08,13.032,43.034,40.035,42]tetratetraconta-8,10,12,14(44),15,17,28,30,32(43)-nonaene-38,2'-oxolane]-24-yl) 3,4,5-trihydroxybenzoate
CID 162886171
[(7S,8R,26S,29S)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate
CID 163335339
[(7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate
CID 12850045
[(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
[(10R,11S,13S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-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-11-yl] 3,4,5-trihydroxybenzoate
CID 160674206
(1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid
CID 11803980
(7,8,9,12,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-14,21-diazanonacyclo[25.20.0.02,30.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl) 3,4,5-trihydroxybenzoate
CID 163106132
2-[(4R,5S,7R,25R,26R,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
CID 166639701
2-[(4R,5S,7R,25S,26R,30R,31R)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-ylidene]acetic acid
CID 162973812

Frequently Asked Questions

What is the IUPAC name of (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate?
The IUPAC name of (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate (CID 163017539) is (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate.
What is the SMILES notation for (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate?
The canonical SMILES for (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate is O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC3C2OC(=O)C24CC(=O)C(OC25C(=O)OC2C(O)COC25O)C2(O)Oc5c(O)c(O)cc(c5C24)C(=O)OC13)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate?
The InChIKey is AKEFODHXTXUPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34O31/c48-13-1-9(2-14(49)24(13)55)37(61)76-41-33-32-30(20(71-41)8-69-38(62)10-3-15(50)25(56)28(59)21(10)22-11(39(63)72-32)4-16(51)26(57)29(22)60)74-42(65)44-6-18(53)35(78-46(44)43(66)75-36-19(54)7-70-47(36,46)68)45(67)34(44)23-12(40(64)73-33)5-17(52)27(58)31(23)77-45/h1-5,19-20,30,32-36,41,48-52,54-60,67-68H,6-8H2.
What are the key properties of (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate?
(3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate has a molecular weight of 1094.76 g/mol, XLogP of -2.19, 2 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163017539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).