3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid

C41H28O26 — CID 163049124

About 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid

3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid (PubChem CID 163049124) has the molecular formula C41H28O26 and a molecular weight of 936.65 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid
• PubChem CID: 163049124
• Molecular Formula: C41H28O26
• Molecular Weight: 936.65 g/mol
• Exact Mass: 936.09
• IUPAC Name: 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid
• SMILES: O=C(O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@H]1[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3CO[C@@H]1COC2=O
• InChI: InChI=1S/C41H28O26/c42-13-1-8-20(29(51)24(13)46)21-9(2-14(43)25(47)30(21)52)41(61)67-36-19(65-39(8)59)7-62-18-6-63-38(58)11-5-17(64-34-12(37(56)57)4-16(45)27(49)33(34)55)28(50)32(54)23(11)22-10(40(60)66-35(18)36)3-15(44)26(48)31(22)53/h1-5,18-19,35-36,42-55H,6-7H2,(H,56,57)/t18-,19+,35-,36-/m1/s1
• InChIKey: LNABMLYVHHNOOT-PVZKKSHWSA-N
• XLogP: 2.25
• TPSA: 444.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.65
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

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 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid?

The IUPAC name of 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid (CID 163049124) is 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid.

What is the SMILES notation for 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid?

The canonical SMILES for 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid is O=C(O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@H]1[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3CO[C@@H]1COC2=O.

What is the InChIKey of 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid?

The InChIKey is LNABMLYVHHNOOT-PVZKKSHWSA-N. The full InChI is InChI=1S/C41H28O26/c42-13-1-8-20(29(51)24(13)46)21-9(2-14(43)25(47)30(21)52)41(61)67-36-19(65-39(8)59)7-62-18-6-63-38(58)11-5-17(64-34-12(37(56)57)4-16(45)27(49)33(34)55)28(50)32(54)23(11)22-10(40(60)66-35(18)36)3-15(44)26(48)31(22)53/h1-5,18-19,35-36,42-55H,6-7H2,(H,56,57)/t18-,19+,35-,36-/m1/s1.

What are the key properties of 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid?

3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid has a molecular weight of 936.65 g/mol, XLogP of 2.25, 3 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid is sourced from PubChem (CID 163049124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).