Phylanthoside

C40H52O17 — CID 5363794

IUPAC—
SMILESCC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)/C=C/c5ccccc5)C(C)CO3)C43CO3)OC(C)C(O)C2OC(C)=O)C1O
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+
InChIKeyVOTNXJVGRXZYOA-SDNWHVSQSA-N
MW804.84 g/mol
LogP1.31
Rot. Bonds9

About Phylanthoside

Phylanthoside (PubChem CID 5363794) has the molecular formula C40H52O17 and a molecular weight of 804.84 g/mol.

Molecular Properties

Compound NamePhylanthoside
PubChem CID5363794
Molecular FormulaC40H52O17
Molecular Weight804.84 g/mol
Exact Mass804.32
IUPAC Name—
SMILESCC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)/C=C/c5ccccc5)C(C)CO3)C43CO3)OC(C)C(O)C2OC(C)=O)C1O
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+
InChIKeyVOTNXJVGRXZYOA-SDNWHVSQSA-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 Phylanthoside?
The IUPAC name of Phylanthoside (CID 5363794) is not available.
What is the SMILES notation for Phylanthoside?
The canonical SMILES for Phylanthoside is CC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)/C=C/c5ccccc5)C(C)CO3)C43CO3)OC(C)C(O)C2OC(C)=O)C1O.
What is the InChIKey of Phylanthoside?
The InChIKey is VOTNXJVGRXZYOA-SDNWHVSQSA-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+.
What are the key properties of Phylanthoside?
Phylanthoside 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 Phylanthoside is sourced from PubChem (CID 5363794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).