CID 158288864

C61H85Al2Cl2N3O14 — CID 158288864

IUPAC—
SMILESCC1=CC[C@@H]([C@@H](C)/C=C\C#C/C=C/C(=O)N[C@H](C(=O)C/C=C\C[C@@H](O)C/C=C(\C)Cl)C(C)(C)C)OC1=O.CC1=CC[C@@H]([C@@H](C)/C=C\C#C/C=C/C(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1=O.O.O.O=[Al].[Al]
InChIInChI=1S/C31H41ClN2O6.C30H40ClNO5.2Al.2H2O.O/c1-21(26-20-17-22(2)29(37)40-26)13-9-7-8-10-16-27(36)34-28(31(4,5)6)25(35)15-12-11-14-24(39-30(33)38)19-18-23(3)32;1-21(26-20-17-22(2)29(36)37-26)13-9-7-8-10-16-27(35)32-28(30(4,5)6)25(34)15-12-11-14-24(33)19-18-23(3)31;;;;;/h9-13,16-18,21,24,26,28H,14-15,19-20H2,1-6H3,(H2,33,38)(H,34,36);9-13,16-18,21,24,26,28,33H,14-15,19-20H2,1-6H3,(H,32,35);;;2*1H2;/b2*12-11-,13-9-,16-10+,23-18+;;;;;/t2*21-,24+,26-,28+;;;;;/m00...../s1
InChIKeyJVUKJCOJWBZYTB-BAYHAOFWSA-N
MW1209.23 g/mol
LogP8.23
Rot. Bonds23

About CID 158288864

CID 158288864 (PubChem CID 158288864) has the molecular formula C61H85Al2Cl2N3O14 and a molecular weight of 1209.23 g/mol.

Molecular Properties

Compound NameCID 158288864
PubChem CID158288864
Molecular FormulaC61H85Al2Cl2N3O14
Molecular Weight1209.23 g/mol
Exact Mass1207.50
IUPAC Name—
SMILESCC1=CC[C@@H]([C@@H](C)/C=C\C#C/C=C/C(=O)N[C@H](C(=O)C/C=C\C[C@@H](O)C/C=C(\C)Cl)C(C)(C)C)OC1=O.CC1=CC[C@@H]([C@@H](C)/C=C\C#C/C=C/C(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1=O.O.O.O=[Al].[Al]
InChIInChI=1S/C31H41ClN2O6.C30H40ClNO5.2Al.2H2O.O/c1-21(26-20-17-22(2)29(37)40-26)13-9-7-8-10-16-27(36)34-28(31(4,5)6)25(35)15-12-11-14-24(39-30(33)38)19-18-23(3)32;1-21(26-20-17-22(2)29(36)37-26)13-9-7-8-10-16-27(35)32-28(30(4,5)6)25(34)15-12-11-14-24(33)19-18-23(3)31;;;;;/h9-13,16-18,21,24,26,28H,14-15,19-20H2,1-6H3,(H2,33,38)(H,34,36);9-13,16-18,21,24,26,28,33H,14-15,19-20H2,1-6H3,(H,32,35);;;2*1H2;/b2*12-11-,13-9-,16-10+,23-18+;;;;;/t2*21-,24+,26-,28+;;;;;/m00...../s1
InChIKeyJVUKJCOJWBZYTB-BAYHAOFWSA-N
XLogP8.23
TPSA297.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.23
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158288864?
The IUPAC name of CID 158288864 (CID 158288864) is not available.
What is the SMILES notation for CID 158288864?
The canonical SMILES for CID 158288864 is CC1=CC[C@@H]([C@@H](C)/C=C\C#C/C=C/C(=O)N[C@H](C(=O)C/C=C\C[C@@H](O)C/C=C(\C)Cl)C(C)(C)C)OC1=O.CC1=CC[C@@H]([C@@H](C)/C=C\C#C/C=C/C(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1=O.O.O.O=[Al].[Al].
What is the InChIKey of CID 158288864?
The InChIKey is JVUKJCOJWBZYTB-BAYHAOFWSA-N. The full InChI is InChI=1S/C31H41ClN2O6.C30H40ClNO5.2Al.2H2O.O/c1-21(26-20-17-22(2)29(37)40-26)13-9-7-8-10-16-27(36)34-28(31(4,5)6)25(35)15-12-11-14-24(39-30(33)38)19-18-23(3)32;1-21(26-20-17-22(2)29(36)37-26)13-9-7-8-10-16-27(35)32-28(30(4,5)6)25(34)15-12-11-14-24(33)19-18-23(3)31;;;;;/h9-13,16-18,21,24,26,28H,14-15,19-20H2,1-6H3,(H2,33,38)(H,34,36);9-13,16-18,21,24,26,28,33H,14-15,19-20H2,1-6H3,(H,32,35);;;2*1H2;/b2*12-11-,13-9-,16-10+,23-18+;;;;;/t2*21-,24+,26-,28+;;;;;/m00...../s1.
What are the key properties of CID 158288864?
CID 158288864 has a molecular weight of 1209.23 g/mol, XLogP of 8.23, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158288864 is sourced from PubChem (CID 158288864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).