(1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid

C41H28O27 — CID 11803980

IUPAC(1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid
SMILESO=C1C=C2C(=O)O[C@H]3[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC[C@H]3O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]4OC(=O)c3cc(O)c(O)c(O)c3[C@H]2[C@H](C(=O)O)O1
InChIInChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)36(57)68-41-34-33-31(65-40(61)12-6-19(47)64-32(35(55)56)23(12)22-11(39(60)67-34)5-17(46)27(51)30(22)54)18(63-41)7-62-37(58)9-3-15(44)25(49)28(52)20(9)21-10(38(59)66-33)4-16(45)26(50)29(21)53/h1-6,18,23,31-34,41-46,48-54H,7H2,(H,55,56)/t18-,23+,31-,32-,33+,34-,41+/m1/s1
InChIKeyWYUXUOKOWFMOCI-ODNLHHHMSA-N
MW952.65 g/mol
LogP0.27
Rot. Bonds3

About (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid

(1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid (PubChem CID 11803980) has the molecular formula C41H28O27 and a molecular weight of 952.65 g/mol. Its IUPAC name is (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid
PubChem CID11803980
Molecular FormulaC41H28O27
Molecular Weight952.65 g/mol
Exact Mass952.08
IUPAC Name(1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid
SMILESO=C1C=C2C(=O)O[C@H]3[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC[C@H]3O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]4OC(=O)c3cc(O)c(O)c(O)c3[C@H]2[C@H](C(=O)O)O1
InChIInChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)36(57)68-41-34-33-31(65-40(61)12-6-19(47)64-32(35(55)56)23(12)22-11(39(60)67-34)5-17(46)27(51)30(22)54)18(63-41)7-62-37(58)9-3-15(44)25(49)28(52)20(9)21-10(38(59)66-33)4-16(45)26(50)29(21)53/h1-6,18,23,31-34,41-46,48-54H,7H2,(H,55,56)/t18-,23+,31-,32-,33+,34-,41+/m1/s1
InChIKeyWYUXUOKOWFMOCI-ODNLHHHMSA-N
XLogP0.27
TPSA447.09 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.65
LogP ≤ 50.27
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

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 (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid?
The IUPAC name of (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid (CID 11803980) is (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid.
What is the SMILES notation for (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid?
The canonical SMILES for (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid is O=C1C=C2C(=O)O[C@H]3[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC[C@H]3O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]4OC(=O)c3cc(O)c(O)c(O)c3[C@H]2[C@H](C(=O)O)O1.
What is the InChIKey of (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid?
The InChIKey is WYUXUOKOWFMOCI-ODNLHHHMSA-N. The full InChI is InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)36(57)68-41-34-33-31(65-40(61)12-6-19(47)64-32(35(55)56)23(12)22-11(39(60)67-34)5-17(46)27(51)30(22)54)18(63-41)7-62-37(58)9-3-15(44)25(49)28(52)20(9)21-10(38(59)66-33)4-16(45)26(50)29(21)53/h1-6,18,23,31-34,41-46,48-54H,7H2,(H,55,56)/t18-,23+,31-,32-,33+,34-,41+/m1/s1.
What are the key properties of (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid?
(1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid has a molecular weight of 952.65 g/mol, XLogP of 0.27, 3 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,13R,14R,21R,22S)-9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylic acid is sourced from PubChem (CID 11803980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).