3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid

C48H32O31 — CID 163192283

IUPAC3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid
SMILESO=C(OC1OC2COC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(Oc4c(C(=O)O)cc(O)c(O)c4O)c3O)C(=O)OC2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C48H32O31/c49-16-1-9(2-17(50)28(16)57)43(68)79-48-41-40(77-46(71)12-4-18(51)29(58)32(61)24(12)25-13(47(72)78-41)5-19(52)30(59)33(25)62)39-22(74-48)8-73-44(69)14-3-10(26(55)35(64)27(14)56)23-11(45(70)76-39)6-21(54)38(34(23)63)75-37-15(42(66)67)7-20(53)31(60)36(37)65/h1-7,22,39-41,48-65H,8H2,(H,66,67)
InChIKeyKPGOFSBCUXYGBV-UHFFFAOYSA-N
MW1104.75 g/mol
LogP2.55
Rot. Bonds5

About 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid

3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid (PubChem CID 163192283) has the molecular formula C48H32O31 and a molecular weight of 1104.75 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid
PubChem CID163192283
Molecular FormulaC48H32O31
Molecular Weight1104.75 g/mol
Exact Mass1104.09
IUPAC Name3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid
SMILESO=C(OC1OC2COC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(Oc4c(C(=O)O)cc(O)c(O)c4O)c3O)C(=O)OC2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C48H32O31/c49-16-1-9(2-17(50)28(16)57)43(68)79-48-41-40(77-46(71)12-4-18(51)29(58)32(61)24(12)25-13(47(72)78-41)5-19(52)30(59)33(25)62)39-22(74-48)8-73-44(69)14-3-10(26(55)35(64)27(14)56)23-11(45(70)76-39)6-21(54)38(34(23)63)75-37-15(42(66)67)7-20(53)31(60)36(37)65/h1-7,22,39-41,48-65H,8H2,(H,66,67)
InChIKeyKPGOFSBCUXYGBV-UHFFFAOYSA-N
XLogP2.55
TPSA531.17 Ų
H-Bond Donors18
H-Bond Acceptors30
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.75
LogP ≤ 52.55
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1030

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 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid?
The IUPAC name of 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid (CID 163192283) is 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid.
What is the SMILES notation for 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid?
The canonical SMILES for 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid is O=C(OC1OC2COC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(Oc4c(C(=O)O)cc(O)c(O)c4O)c3O)C(=O)OC2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid?
The InChIKey is KPGOFSBCUXYGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32O31/c49-16-1-9(2-17(50)28(16)57)43(68)79-48-41-40(77-46(71)12-4-18(51)29(58)32(61)24(12)25-13(47(72)78-41)5-19(52)30(59)33(25)62)39-22(74-48)8-73-44(69)14-3-10(26(55)35(64)27(14)56)23-11(45(70)76-39)6-21(54)38(34(23)63)75-37-15(42(66)67)7-20(53)31(60)36(37)65/h1-7,22,39-41,48-65H,8H2,(H,66,67).
What are the key properties of 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid?
3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid has a molecular weight of 1104.75 g/mol, XLogP of 2.55, 5 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-2-[[3,5,16,17,18,21,22,23,36,37,38-undecahydroxy-8,13,26,34-tetraoxo-29-(3,4,5-trihydroxybenzoyl)oxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-4-yl]oxy]benzoic acid is sourced from PubChem (CID 163192283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).