[(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

C47H40O31 — CID 45481550

IUPAC[(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
SMILESO=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]3[C@H]1OC(=O)c1cc(O)c(O)c4c1C1C5(C[C@]6(O)OC[C@@H](O)[C@@H]6C[C@@H]5C(O)(O)C(O)(O)[C@]1(O)O4)C(=O)O[C@@H]32)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C47H40O31/c48-15-1-10(2-16(49)26(15)54)37(60)77-41-35-34-32(21(73-41)8-71-38(61)11-3-17(50)27(55)30(58)23(11)24-12(39(62)74-34)4-18(51)28(56)31(24)59)76-42(64)43-9-44(65)14(20(53)7-72-44)6-22(43)45(66,67)47(69,70)46(68)36(43)25-13(40(63)75-35)5-19(52)29(57)33(25)78-46/h1-5,14,20-22,32,34-36,41,48-59,65-70H,6-9H2/t14-,20+,21+,22-,32+,34-,35+,36?,41-,43?,44-,46+/m0/s1
InChIKeyHKZFJBPHMDNSRK-GMWFHYJBSA-N
MW1100.81 g/mol
LogP-2.82
Rot. Bonds2

About [(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

[(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 (PubChem CID 45481550) has the molecular formula C47H40O31 and a molecular weight of 1100.81 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID45481550
Molecular FormulaC47H40O31
Molecular Weight1100.81 g/mol
Exact Mass1100.16
IUPAC Name[(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
SMILESO=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]3[C@H]1OC(=O)c1cc(O)c(O)c4c1C1C5(C[C@]6(O)OC[C@@H](O)[C@@H]6C[C@@H]5C(O)(O)C(O)(O)[C@]1(O)O4)C(=O)O[C@@H]32)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C47H40O31/c48-15-1-10(2-16(49)26(15)54)37(60)77-41-35-34-32(21(73-41)8-71-38(61)11-3-17(50)27(55)30(58)23(11)24-12(39(62)74-34)4-18(51)28(56)31(24)59)76-42(64)43-9-44(65)14(20(53)7-72-44)6-22(43)45(66,67)47(69,70)46(68)36(43)25-13(40(63)75-35)5-19(52)29(57)33(25)78-46/h1-5,14,20-22,32,34-36,41,48-59,65-70H,6-9H2/t14-,20+,21+,22-,32+,34-,35+,36?,41-,43?,44-,46+/m0/s1
InChIKeyHKZFJBPHMDNSRK-GMWFHYJBSA-N
XLogP-2.82
TPSA523.33 Ų
H-Bond Donors18
H-Bond Acceptors31
Rotatable Bonds2
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.81
LogP ≤ 5-2.82
H-Bond Donors ≤ 518
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]3[C@H]1OC(=O)c1cc(O)c(O)c4c1C1C5(C[C@]6(O)OC[C@@H](O)[C@@H]6C[C@@H]5C(O)(O)C(O)(O)[C@]1(O)O4)C(=O)O[C@@H]32)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(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?
The InChIKey is HKZFJBPHMDNSRK-GMWFHYJBSA-N. The full InChI is InChI=1S/C47H40O31/c48-15-1-10(2-16(49)26(15)54)37(60)77-41-35-34-32(21(73-41)8-71-38(61)11-3-17(50)27(55)30(58)23(11)24-12(39(62)74-34)4-18(51)28(56)31(24)59)76-42(64)43-9-44(65)14(20(53)7-72-44)6-22(43)45(66,67)47(69,70)46(68)36(43)25-13(40(63)75-35)5-19(52)29(57)33(25)78-46/h1-5,14,20-22,32,34-36,41,48-59,65-70H,6-9H2/t14-,20+,21+,22-,32+,34-,35+,36?,41-,43?,44-,46+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1100.81 g/mol, XLogP of -2.82, 2 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 45481550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).