[(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

C41H28O26 — CID 163016626

About [(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

[(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 (PubChem CID 163016626) has the molecular formula C41H28O26 and a molecular weight of 936.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 163016626
• Molecular Formula: C41H28O26
• Molecular Weight: 936.65 g/mol
• Exact Mass: 936.09
• IUPAC Name: [(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
• SMILES: 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]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3cc(c(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C41H28O26/c42-14-1-8(2-15(43)25(14)49)36(57)67-41-35-34(65-38(59)10-4-16(44)26(50)29(53)20(10)9-3-13(40(61)66-35)24(48)32(56)23(9)47)33-19(63-41)7-62-37(58)11-5-17(45)27(51)30(54)21(11)22-12(39(60)64-33)6-18(46)28(52)31(22)55/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1
• InChIKey: AXDZXGZBQRTJSG-JIZJWZDPSA-N
• XLogP: 1.65
• TPSA: 444.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.65
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 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]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3cc(c(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(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?

The InChIKey is AXDZXGZBQRTJSG-JIZJWZDPSA-N. The full InChI is InChI=1S/C41H28O26/c42-14-1-8(2-15(43)25(14)49)36(57)67-41-35-34(65-38(59)10-4-16(44)26(50)29(53)20(10)9-3-13(40(61)66-35)24(48)32(56)23(9)47)33-19(63-41)7-62-37(58)11-5-17(45)27(51)30(54)21(11)22-12(39(60)64-33)6-18(46)28(52)31(22)55/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 936.65 g/mol, XLogP of 1.65, 2 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 163016626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).