CID 158444474

C27H48Br2N2O7S4 — CID 158444474

IUPAC—
SMILESCC(C)(C)S(=O)N[C@@](C)(CC(=O)O)c1cc(Br)cs1.COC(=O)CC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(Br)cs1.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C15H22BrNO4S2.C12H18BrNO3S2.4H2/c1-14(2,3)23(20)17-15(4,12-6-10(16)9-22-12)8-11(18)7-13(19)21-5;1-11(2,3)19(17)14-12(4,6-10(15)16)9-5-8(13)7-18-9;;;;/h6,9,17H,7-8H2,1-5H3;5,7,14H,6H2,1-4H3,(H,15,16);4*1H/t15-,23?;12-,19?;;;;/m00..../s1/i;;3*1+1D;1+1
InChIKeyHDFHJUOPQOMZRI-ITLJFIRRSA-N
MW807.81 g/mol
LogP7.54
Rot. Bonds12

About CID 158444474

CID 158444474 (PubChem CID 158444474) has the molecular formula C27H48Br2N2O7S4 and a molecular weight of 807.81 g/mol.

Molecular Properties

Compound NameCID 158444474
PubChem CID158444474
Molecular FormulaC27H48Br2N2O7S4
Molecular Weight807.81 g/mol
Exact Mass805.12
IUPAC Name—
SMILESCC(C)(C)S(=O)N[C@@](C)(CC(=O)O)c1cc(Br)cs1.COC(=O)CC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(Br)cs1.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C15H22BrNO4S2.C12H18BrNO3S2.4H2/c1-14(2,3)23(20)17-15(4,12-6-10(16)9-22-12)8-11(18)7-13(19)21-5;1-11(2,3)19(17)14-12(4,6-10(15)16)9-5-8(13)7-18-9;;;;/h6,9,17H,7-8H2,1-5H3;5,7,14H,6H2,1-4H3,(H,15,16);4*1H/t15-,23?;12-,19?;;;;/m00..../s1/i;;3*1+1D;1+1
InChIKeyHDFHJUOPQOMZRI-ITLJFIRRSA-N
XLogP7.54
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.81
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158444474?
The IUPAC name of CID 158444474 (CID 158444474) is not available.
What is the SMILES notation for CID 158444474?
The canonical SMILES for CID 158444474 is CC(C)(C)S(=O)N[C@@](C)(CC(=O)O)c1cc(Br)cs1.COC(=O)CC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(Br)cs1.[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 158444474?
The InChIKey is HDFHJUOPQOMZRI-ITLJFIRRSA-N. The full InChI is InChI=1S/C15H22BrNO4S2.C12H18BrNO3S2.4H2/c1-14(2,3)23(20)17-15(4,12-6-10(16)9-22-12)8-11(18)7-13(19)21-5;1-11(2,3)19(17)14-12(4,6-10(15)16)9-5-8(13)7-18-9;;;;/h6,9,17H,7-8H2,1-5H3;5,7,14H,6H2,1-4H3,(H,15,16);4*1H/t15-,23?;12-,19?;;;;/m00..../s1/i;;3*1+1D;1+1.
What are the key properties of CID 158444474?
CID 158444474 has a molecular weight of 807.81 g/mol, XLogP of 7.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158444474 is sourced from PubChem (CID 158444474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).