[(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate

C41H30O26 — CID 163079032

IUPAC[(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate
SMILESO=C1C(O)=C[C@@H]2C(=O)O[C@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@@H]3COC(=O)c3cc(O)c(O)c(O)c3C2=C1O
InChIInChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,14,23,33-35,41-53,55-56H,9H2/t14-,23+,33+,34+,35-,41+/m0/s1
InChIKeyBKSCRMAUFBLCFV-DVNVKHOVSA-N
MW938.66 g/mol
LogP1.18
Rot. Bonds6

About [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate

[(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate (PubChem CID 163079032) has the molecular formula C41H30O26 and a molecular weight of 938.66 g/mol. Its IUPAC name is [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate
PubChem CID163079032
Molecular FormulaC41H30O26
Molecular Weight938.66 g/mol
Exact Mass938.10
IUPAC Name[(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate
SMILESO=C1C(O)=C[C@@H]2C(=O)O[C@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@@H]3COC(=O)c3cc(O)c(O)c(O)c3C2=C1O
InChIInChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,14,23,33-35,41-53,55-56H,9H2/t14-,23+,33+,34+,35-,41+/m0/s1
InChIKeyBKSCRMAUFBLCFV-DVNVKHOVSA-N
XLogP1.18
TPSA441.02 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.66
LogP ≤ 51.18
H-Bond Donors ≤ 514
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 [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate (CID 163079032) is [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate is O=C1C(O)=C[C@@H]2C(=O)O[C@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@@H]3COC(=O)c3cc(O)c(O)c(O)c3C2=C1O.
What is the InChIKey of [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is BKSCRMAUFBLCFV-DVNVKHOVSA-N. The full InChI is InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,14,23,33-35,41-53,55-56H,9H2/t14-,23+,33+,34+,35-,41+/m0/s1.
What are the key properties of [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate?
[(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 938.66 g/mol, XLogP of 1.18, 6 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,10R,11R,12S,13R,15R)-3,5,21,22,23-pentahydroxy-4,8,18-trioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,5,19,21-pentaen-11-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163079032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).