CID 157484960

C78H77BClN5NaO14 — CID 157484960

IUPAC—
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CC2NCCOC2C1.CN1CCOC2CCCC21.CN1CCOC2CN(C(=O)OC(C)(C)C)CC21.CO.Cl.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C40H6.C12H22N2O3.C11H20N2O3.C8H15NO.C4H6O4.C2H3BO2.CH4O.ClH.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12(2,3)17-11(15)14-7-9-10(8-14)16-6-5-13(9)4;1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8;1-9-5-6-10-8-4-2-3-7(8)9;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;;/h1-2H3;9-10H,5-8H2,1-4H3;8-9,12H,4-7H2,1-3H3;7-8H,2-6H2,1H3;1-2H3;1H3;2H,1H3;1H;/q;;;;;-1;;;+1
InChIKeyMRRROUZEURDDGV-UHFFFAOYSA-N
MW1377.75 g/mol
LogP0.19
Rot. Bonds

About CID 157484960

CID 157484960 (PubChem CID 157484960) has the molecular formula C78H77BClN5NaO14 and a molecular weight of 1377.75 g/mol.

Molecular Properties

Compound NameCID 157484960
PubChem CID157484960
Molecular FormulaC78H77BClN5NaO14
Molecular Weight1377.75 g/mol
Exact Mass1376.51
IUPAC Name—
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CC2NCCOC2C1.CN1CCOC2CCCC21.CN1CCOC2CN(C(=O)OC(C)(C)C)CC21.CO.Cl.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C40H6.C12H22N2O3.C11H20N2O3.C8H15NO.C4H6O4.C2H3BO2.CH4O.ClH.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12(2,3)17-11(15)14-7-9-10(8-14)16-6-5-13(9)4;1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8;1-9-5-6-10-8-4-2-3-7(8)9;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;;/h1-2H3;9-10H,5-8H2,1-4H3;8-9,12H,4-7H2,1-3H3;7-8H,2-6H2,1H3;1-2H3;1H3;2H,1H3;1H;/q;;;;;-1;;;+1
InChIKeyMRRROUZEURDDGV-UHFFFAOYSA-N
XLogP0.19
TPSA204.41 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001377.75
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 95002398
tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 157471391
tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate
CID 130114876
tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate
CID 130003289
tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane
CID 167551489
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate
CID 95635211
tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318
tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 82387774
tert-butyl (4aR,8aR)-2-oxo-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 58745484
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247
tert-butyl (5aR,9aR)-3,4,5,5a,6,7,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxylate
CID 124703831

Frequently Asked Questions

What is the IUPAC name of CID 157484960?
The IUPAC name of CID 157484960 (CID 157484960) is not available.
What is the SMILES notation for CID 157484960?
The canonical SMILES for CID 157484960 is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CC2NCCOC2C1.CN1CCOC2CCCC21.CN1CCOC2CN(C(=O)OC(C)(C)C)CC21.CO.Cl.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 157484960?
The InChIKey is MRRROUZEURDDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H6.C12H22N2O3.C11H20N2O3.C8H15NO.C4H6O4.C2H3BO2.CH4O.ClH.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12(2,3)17-11(15)14-7-9-10(8-14)16-6-5-13(9)4;1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8;1-9-5-6-10-8-4-2-3-7(8)9;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;;/h1-2H3;9-10H,5-8H2,1-4H3;8-9,12H,4-7H2,1-3H3;7-8H,2-6H2,1H3;1-2H3;1H3;2H,1H3;1H;/q;;;;;-1;;;+1.
What are the key properties of CID 157484960?
CID 157484960 has a molecular weight of 1377.75 g/mol, XLogP of 0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157484960 is sourced from PubChem (CID 157484960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).