CID 158271274

C55H79B2Br3N12NaO13S — CID 158271274

IUPAC—
SMILESC1CCOC1.CC(C)(O)C(C)(C)O.CO.COC(=O)C1=CC(Br)=CC1.COC(=O)c1cc(-c2c(C)cnn2C)c(Br)[nH]1.COC(=O)c1cc(-c2c(C)cnn2C)c[nH]1.Cc1cnn(C)c1-c1cc(C(=O)O)[nH]c1Br.[B]/C(=N\C)C(C)=CN.[B]=NS.[Na+].[OH-]
InChIInChI=1S/C11H12BrN3O2.C11H13N3O2.C10H10BrN3O2.C7H7BrO2.C6H14O2.C5H9BN2.C4H8O.CH4O.BHNS.Na.H2O/c1-6-5-13-15(2)9(6)7-4-8(11(16)17-3)14-10(7)12;1-7-5-13-14(2)10(7)8-4-9(12-6-8)11(15)16-3;1-5-4-12-14(2)8(5)6-3-7(10(15)16)13-9(6)11;1-10-7(9)5-2-3-6(8)4-5;1-5(2,7)6(3,4)8;1-4(3-7)5(6)8-2;1-2-4-5-3-1;1-2;1-2-3;;/h4-5,14H,1-3H3;4-6,12H,1-3H3;3-4,13H,1-2H3,(H,15,16);3-4H,2H2,1H3;7-8H,1-4H3;3H,7H2,1-2H3;1-4H2;2H,1H3;3H;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;4-3?,8-5-;;;;;
InChIKeyYUPITYUCHNCSRG-GALKZCOMSA-M
MW1432.70 g/mol
LogP5.73
Rot. Bonds9

About CID 158271274

CID 158271274 (PubChem CID 158271274) has the molecular formula C55H79B2Br3N12NaO13S and a molecular weight of 1432.70 g/mol.

Molecular Properties

Compound NameCID 158271274
PubChem CID158271274
Molecular FormulaC55H79B2Br3N12NaO13S
Molecular Weight1432.70 g/mol
Exact Mass1429.32
IUPAC Name—
SMILESC1CCOC1.CC(C)(O)C(C)(C)O.CO.COC(=O)C1=CC(Br)=CC1.COC(=O)c1cc(-c2c(C)cnn2C)c(Br)[nH]1.COC(=O)c1cc(-c2c(C)cnn2C)c[nH]1.Cc1cnn(C)c1-c1cc(C(=O)O)[nH]c1Br.[B]/C(=N\C)C(C)=CN.[B]=NS.[Na+].[OH-]
InChIInChI=1S/C11H12BrN3O2.C11H13N3O2.C10H10BrN3O2.C7H7BrO2.C6H14O2.C5H9BN2.C4H8O.CH4O.BHNS.Na.H2O/c1-6-5-13-15(2)9(6)7-4-8(11(16)17-3)14-10(7)12;1-7-5-13-14(2)10(7)8-4-9(12-6-8)11(15)16-3;1-5-4-12-14(2)8(5)6-3-7(10(15)16)13-9(6)11;1-10-7(9)5-2-3-6(8)4-5;1-5(2,7)6(3,4)8;1-4(3-7)5(6)8-2;1-2-4-5-3-1;1-2;1-2-3;;/h4-5,14H,1-3H3;4-6,12H,1-3H3;3-4,13H,1-2H3,(H,15,16);3-4H,2H2,1H3;7-8H,1-4H3;3H,7H2,1-2H3;1-4H2;2H,1H3;3H;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;4-3?,8-5-;;;;;
InChIKeyYUPITYUCHNCSRG-GALKZCOMSA-M
XLogP5.73
TPSA367.69 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001432.70
LogP ≤ 55.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158271274?
The IUPAC name of CID 158271274 (CID 158271274) is not available.
What is the SMILES notation for CID 158271274?
The canonical SMILES for CID 158271274 is C1CCOC1.CC(C)(O)C(C)(C)O.CO.COC(=O)C1=CC(Br)=CC1.COC(=O)c1cc(-c2c(C)cnn2C)c(Br)[nH]1.COC(=O)c1cc(-c2c(C)cnn2C)c[nH]1.Cc1cnn(C)c1-c1cc(C(=O)O)[nH]c1Br.[B]/C(=N\C)C(C)=CN.[B]=NS.[Na+].[OH-].
What is the InChIKey of CID 158271274?
The InChIKey is YUPITYUCHNCSRG-GALKZCOMSA-M. The full InChI is InChI=1S/C11H12BrN3O2.C11H13N3O2.C10H10BrN3O2.C7H7BrO2.C6H14O2.C5H9BN2.C4H8O.CH4O.BHNS.Na.H2O/c1-6-5-13-15(2)9(6)7-4-8(11(16)17-3)14-10(7)12;1-7-5-13-14(2)10(7)8-4-9(12-6-8)11(15)16-3;1-5-4-12-14(2)8(5)6-3-7(10(15)16)13-9(6)11;1-10-7(9)5-2-3-6(8)4-5;1-5(2,7)6(3,4)8;1-4(3-7)5(6)8-2;1-2-4-5-3-1;1-2;1-2-3;;/h4-5,14H,1-3H3;4-6,12H,1-3H3;3-4,13H,1-2H3,(H,15,16);3-4H,2H2,1H3;7-8H,1-4H3;3H,7H2,1-2H3;1-4H2;2H,1H3;3H;;1H2/q;;;;;;;;;+1;/p-1/b;;;;;4-3?,8-5-;;;;;.
What are the key properties of CID 158271274?
CID 158271274 has a molecular weight of 1432.70 g/mol, XLogP of 5.73, 9 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158271274 is sourced from PubChem (CID 158271274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).