CID 158244369

C62H94BBrF4LiN4O16S4 — CID 158244369

IUPAC—
SMILESC1CCOC1.CC(C)(C)[S@@](=O)N=Cc1cc(F)ccc1O.CC(C)(C)[S@@](=O)N[C@H](CCO)c1cc(F)ccc1O.CCOC(=O)CBr.CCOC(=O)C[C@@H](N[S@](=O)C(C)(C)C)c1cc(F)ccc1O.CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cc(F)ccc1O.[B].[H-].[Li+]
InChIInChI=1S/2C15H22FNO4S.C13H20FNO3S.C11H14FNO2S.C4H7BrO2.C4H8O.B.Li.H/c2*1-5-21-14(19)9-12(17-22(20)15(2,3)4)11-8-10(16)6-7-13(11)18;1-13(2,3)19(18)15-11(6-7-16)10-8-9(14)4-5-12(10)17;1-11(2,3)16(15)13-7-8-6-9(12)4-5-10(8)14;1-2-7-4(6)3-5;1-2-4-5-3-1;;;/h2*6-8,12,17-18H,5,9H2,1-4H3;4-5,8,11,15-17H,6-7H2,1-3H3;4-7,14H,1-3H3;2-3H2,1H3;1-4H2;;;/q;;;;;;;+1;-1/t12-,22+;12-,22-;11-,19-;16-;;;;;/m0111...../s1
InChIKeyNABFCFAFSQXENI-JIBXBYCASA-N
MW1453.36 g/mol
LogP8.05
Rot. Bonds21

About CID 158244369

CID 158244369 (PubChem CID 158244369) has the molecular formula C62H94BBrF4LiN4O16S4 and a molecular weight of 1453.36 g/mol.

Molecular Properties

Compound NameCID 158244369
PubChem CID158244369
Molecular FormulaC62H94BBrF4LiN4O16S4
Molecular Weight1453.36 g/mol
Exact Mass1451.49
IUPAC Name—
SMILESC1CCOC1.CC(C)(C)[S@@](=O)N=Cc1cc(F)ccc1O.CC(C)(C)[S@@](=O)N[C@H](CCO)c1cc(F)ccc1O.CCOC(=O)CBr.CCOC(=O)C[C@@H](N[S@](=O)C(C)(C)C)c1cc(F)ccc1O.CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cc(F)ccc1O.[B].[H-].[Li+]
InChIInChI=1S/2C15H22FNO4S.C13H20FNO3S.C11H14FNO2S.C4H7BrO2.C4H8O.B.Li.H/c2*1-5-21-14(19)9-12(17-22(20)15(2,3)4)11-8-10(16)6-7-13(11)18;1-13(2,3)19(18)15-11(6-7-16)10-8-9(14)4-5-12(10)17;1-11(2,3)16(15)13-7-8-6-9(12)4-5-10(8)14;1-2-7-4(6)3-5;1-2-4-5-3-1;;;/h2*6-8,12,17-18H,5,9H2,1-4H3;4-5,8,11,15-17H,6-7H2,1-3H3;4-7,14H,1-3H3;2-3H2,1H3;1-4H2;;;/q;;;;;;;+1;-1/t12-,22+;12-,22-;11-,19-;16-;;;;;/m0111...../s1
InChIKeyNABFCFAFSQXENI-JIBXBYCASA-N
XLogP8.05
TPSA306.01 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001453.36
LogP ≤ 58.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158244369?
The IUPAC name of CID 158244369 (CID 158244369) is not available.
What is the SMILES notation for CID 158244369?
The canonical SMILES for CID 158244369 is C1CCOC1.CC(C)(C)[S@@](=O)N=Cc1cc(F)ccc1O.CC(C)(C)[S@@](=O)N[C@H](CCO)c1cc(F)ccc1O.CCOC(=O)CBr.CCOC(=O)C[C@@H](N[S@](=O)C(C)(C)C)c1cc(F)ccc1O.CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cc(F)ccc1O.[B].[H-].[Li+].
What is the InChIKey of CID 158244369?
The InChIKey is NABFCFAFSQXENI-JIBXBYCASA-N. The full InChI is InChI=1S/2C15H22FNO4S.C13H20FNO3S.C11H14FNO2S.C4H7BrO2.C4H8O.B.Li.H/c2*1-5-21-14(19)9-12(17-22(20)15(2,3)4)11-8-10(16)6-7-13(11)18;1-13(2,3)19(18)15-11(6-7-16)10-8-9(14)4-5-12(10)17;1-11(2,3)16(15)13-7-8-6-9(12)4-5-10(8)14;1-2-7-4(6)3-5;1-2-4-5-3-1;;;/h2*6-8,12,17-18H,5,9H2,1-4H3;4-5,8,11,15-17H,6-7H2,1-3H3;4-7,14H,1-3H3;2-3H2,1H3;1-4H2;;;/q;;;;;;;+1;-1/t12-,22+;12-,22-;11-,19-;16-;;;;;/m0111...../s1.
What are the key properties of CID 158244369?
CID 158244369 has a molecular weight of 1453.36 g/mol, XLogP of 8.05, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158244369 is sourced from PubChem (CID 158244369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).