CID 154497210

C40H52O17 — CID 154497210

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](OC(C)=O)[C@H]2O)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(31(45)33(21(3)51-38)52-22(4)41)55-37-32(46)34(53-23(5)42)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+/m0/s1
InChIKeyQJTFVHQEZWKQOM-UIZGOMJYSA-N
MW804.84 g/mol
LogP1.31
Rot. Bonds9

About CID 154497210

CID 154497210 (PubChem CID 154497210) has the molecular formula C40H52O17 and a molecular weight of 804.84 g/mol.

Molecular Properties

Compound NameCID 154497210
PubChem CID154497210
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](OC(C)=O)[C@H]2O)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(31(45)33(21(3)51-38)52-22(4)41)55-37-32(46)34(53-23(5)42)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+/m0/s1
InChIKeyQJTFVHQEZWKQOM-UIZGOMJYSA-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 CID 154497210?
The IUPAC name of CID 154497210 (CID 154497210) is not available.
What is the SMILES notation for CID 154497210?
The canonical SMILES for CID 154497210 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](OC(C)=O)[C@H]2O)O[C@@H](C)[C@H]1O.
What is the InChIKey of CID 154497210?
The InChIKey is QJTFVHQEZWKQOM-UIZGOMJYSA-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(31(45)33(21(3)51-38)52-22(4)41)55-37-32(46)34(53-23(5)42)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+/m0/s1.
What are the key properties of CID 154497210?
CID 154497210 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 CID 154497210 is sourced from PubChem (CID 154497210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).