Phyllanthoside

C40H52O17 — CID 100992284

IUPAC—
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@H]3CC[C@H]4[C@@H](C3)O[C@@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@]43CO3)O[C@H](C)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O
InChIInChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20-,21-,25+,26+,27-,28+,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1
InChIKeyVOTNXJVGRXZYOA-VFRDRLLTSA-N
MW804.84 g/mol
LogP1.31
Rot. Bonds9

About Phyllanthoside

Phyllanthoside (PubChem CID 100992284) has the molecular formula C40H52O17 and a molecular weight of 804.84 g/mol.

Molecular Properties

Compound NamePhyllanthoside
PubChem CID100992284
Molecular FormulaC40H52O17
Molecular Weight804.84 g/mol
Exact Mass804.32
IUPAC Name—
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@H]3CC[C@H]4[C@@H](C3)O[C@@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@]43CO3)O[C@H](C)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O
InChIInChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20-,21-,25+,26+,27-,28+,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1
InChIKeyVOTNXJVGRXZYOA-VFRDRLLTSA-N
XLogP1.31
TPSA224.57 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.84
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Phyllanthoside?
The IUPAC name of Phyllanthoside (CID 100992284) is not available.
What is the SMILES notation for Phyllanthoside?
The canonical SMILES for Phyllanthoside is CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@H]3CC[C@H]4[C@@H](C3)O[C@@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@]43CO3)O[C@H](C)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O.
What is the InChIKey of Phyllanthoside?
The InChIKey is VOTNXJVGRXZYOA-VFRDRLLTSA-N. The full InChI is InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20-,21-,25+,26+,27-,28+,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1.
What are the key properties of Phyllanthoside?
Phyllanthoside has a molecular weight of 804.84 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for Phyllanthoside is sourced from PubChem (CID 100992284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).