(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

C46H36O31 — CID 162886171

IUPAC(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
SMILESO=C(OC1OC2COC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC3C2OC(=O)C24CC5(O)OC6(OCC(O)C6O)C2OC2(O)C4c4c(cc(O)c(O)c4OC52O)C(=O)OC13)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C46H36O31/c47-14-1-9(2-15(48)24(14)54)35(60)74-39-32-31-29(19(70-39)7-68-36(61)13-3-10(22(52)28(58)23(13)53)20-11(37(62)71-31)4-16(49)25(55)27(20)57)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(51)6-69-44)33(42)21-12(38(63)72-32)5-17(50)26(56)30(21)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2
InChIKeyMVHHWJJOLVFRSW-UHFFFAOYSA-N
MW1084.76 g/mol
LogP-2.65
Rot. Bonds2

About (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

(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 (PubChem CID 162886171) has the molecular formula C46H36O31 and a molecular weight of 1084.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162886171
Molecular FormulaC46H36O31
Molecular Weight1084.76 g/mol
Exact Mass1084.12
IUPAC Name(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
SMILESO=C(OC1OC2COC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC3C2OC(=O)C24CC5(O)OC6(OCC(O)C6O)C2OC2(O)C4c4c(cc(O)c(O)c4OC52O)C(=O)OC13)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C46H36O31/c47-14-1-9(2-15(48)24(14)54)35(60)74-39-32-31-29(19(70-39)7-68-36(61)13-3-10(22(52)28(58)23(13)53)20-11(37(62)71-31)4-16(49)25(55)27(20)57)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(51)6-69-44)33(42)21-12(38(63)72-32)5-17(50)26(56)30(21)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2
InChIKeyMVHHWJJOLVFRSW-UHFFFAOYSA-N
XLogP-2.65
TPSA501.33 Ų
H-Bond Donors16
H-Bond Acceptors31
Rotatable Bonds2
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.76
LogP ≤ 5-2.65
H-Bond Donors ≤ 516
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',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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(OC1OC2COC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC3C2OC(=O)C24CC5(O)OC6(OCC(O)C6O)C2OC2(O)C4c4c(cc(O)c(O)c4OC52O)C(=O)OC13)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (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?
The InChIKey is MVHHWJJOLVFRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36O31/c47-14-1-9(2-15(48)24(14)54)35(60)74-39-32-31-29(19(70-39)7-68-36(61)13-3-10(22(52)28(58)23(13)53)20-11(37(62)71-31)4-16(49)25(55)27(20)57)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(51)6-69-44)33(42)21-12(38(63)72-32)5-17(50)26(56)30(21)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2.
What are the key properties of (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?
(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 has a molecular weight of 1084.76 g/mol, XLogP of -2.65, 2 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162886171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).