CID 54681737

C44H44AlCaO30 — CID 54681737

IUPAC—
SMILESCc1c(C(=O)O)c(O)cc2c1C(=O)c1c([O-])c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O[Al]Oc3c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([O-])c4c3C(=O)c3cc(O)c(C(=O)O)c(C)c3C4=O)c1C2=O.O.O.O.O.[Ca+2]
InChIInChI=1S/2C22H20O13.Al.Ca.4H2O/c2*1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21;;;;;;/h2*2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);;;4*1H2/q;;2*+2;;;;/p-4/t2*7-,14-,19+,20-,21-;;;;;;/m11....../s1
InChIKeyWMXLTTVLKRCNDU-YWNQXZAMSA-J
MW1119.87 g/mol
LogP-7.44
Rot. Bonds10

About CID 54681737

CID 54681737 (PubChem CID 54681737) has the molecular formula C44H44AlCaO30 and a molecular weight of 1119.87 g/mol.

Molecular Properties

Compound NameCID 54681737
PubChem CID54681737
Molecular FormulaC44H44AlCaO30
Molecular Weight1119.87 g/mol
Exact Mass1119.14
IUPAC Name—
SMILESCc1c(C(=O)O)c(O)cc2c1C(=O)c1c([O-])c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O[Al]Oc3c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([O-])c4c3C(=O)c3cc(O)c(C(=O)O)c(C)c3C4=O)c1C2=O.O.O.O.O.[Ca+2]
InChIInChI=1S/2C22H20O13.Al.Ca.4H2O/c2*1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21;;;;;;/h2*2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);;;4*1H2/q;;2*+2;;;;/p-4/t2*7-,14-,19+,20-,21-;;;;;;/m11....../s1
InChIKeyWMXLTTVLKRCNDU-YWNQXZAMSA-J
XLogP-7.44
TPSA594.68 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.87
LogP ≤ 5-7.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 54681737?
The IUPAC name of CID 54681737 (CID 54681737) is not available.
What is the SMILES notation for CID 54681737?
The canonical SMILES for CID 54681737 is Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c([O-])c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O[Al]Oc3c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([O-])c4c3C(=O)c3cc(O)c(C(=O)O)c(C)c3C4=O)c1C2=O.O.O.O.O.[Ca+2].
What is the InChIKey of CID 54681737?
The InChIKey is WMXLTTVLKRCNDU-YWNQXZAMSA-J. The full InChI is InChI=1S/2C22H20O13.Al.Ca.4H2O/c2*1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21;;;;;;/h2*2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);;;4*1H2/q;;2*+2;;;;/p-4/t2*7-,14-,19+,20-,21-;;;;;;/m11....../s1.
What are the key properties of CID 54681737?
CID 54681737 has a molecular weight of 1119.87 g/mol, XLogP of -7.44, 10 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54681737 is sourced from PubChem (CID 54681737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).