CID 157480439

C36H57BCl2N2O11 — CID 157480439

IUPAC—
SMILESC.C.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(O)C1)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC3OC31)NC(=O)[C@@H]2CCCl.[B]C1CCCO1
InChIInChI=1S/C15H20ClNO5.C15H22ClNO5.C4H7BO.2CH4/c1-14-8(5-6-16)12(19)17-15(14,13(20)22-14)11(18)7-3-2-4-9-10(7)21-9;1-14-10(5-6-16)12(20)17-15(14,13(21)22-14)11(19)8-3-2-4-9(18)7-8;5-4-2-1-3-6-4;;/h7-11,18H,2-6H2,1H3,(H,17,19);8-11,18-19H,2-7H2,1H3,(H,17,20);4H,1-3H2;2*1H4/t7-,8-,9?,10?,11-,14-,15-;8-,9?,10-,11-,14-,15-;;;/m00.../s1
InChIKeyNDJKFYAESUTWNW-WERMAOCJSA-N
MW775.57 g/mol
LogP2.24
Rot. Bonds8

About CID 157480439

CID 157480439 (PubChem CID 157480439) has the molecular formula C36H57BCl2N2O11 and a molecular weight of 775.57 g/mol.

Molecular Properties

Compound NameCID 157480439
PubChem CID157480439
Molecular FormulaC36H57BCl2N2O11
Molecular Weight775.57 g/mol
Exact Mass774.34
IUPAC Name—
SMILESC.C.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(O)C1)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC3OC31)NC(=O)[C@@H]2CCCl.[B]C1CCCO1
InChIInChI=1S/C15H20ClNO5.C15H22ClNO5.C4H7BO.2CH4/c1-14-8(5-6-16)12(19)17-15(14,13(20)22-14)11(18)7-3-2-4-9-10(7)21-9;1-14-10(5-6-16)12(20)17-15(14,13(21)22-14)11(19)8-3-2-4-9(18)7-8;5-4-2-1-3-6-4;;/h7-11,18H,2-6H2,1H3,(H,17,19);8-11,18-19H,2-7H2,1H3,(H,17,20);4H,1-3H2;2*1H4/t7-,8-,9?,10?,11-,14-,15-;8-,9?,10-,11-,14-,15-;;;/m00.../s1
InChIKeyNDJKFYAESUTWNW-WERMAOCJSA-N
XLogP2.24
TPSA193.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.57
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157480439?
The IUPAC name of CID 157480439 (CID 157480439) is not available.
What is the SMILES notation for CID 157480439?
The canonical SMILES for CID 157480439 is C.C.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC(O)C1)NC(=O)[C@@H]2CCCl.C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCCC3OC31)NC(=O)[C@@H]2CCCl.[B]C1CCCO1.
What is the InChIKey of CID 157480439?
The InChIKey is NDJKFYAESUTWNW-WERMAOCJSA-N. The full InChI is InChI=1S/C15H20ClNO5.C15H22ClNO5.C4H7BO.2CH4/c1-14-8(5-6-16)12(19)17-15(14,13(20)22-14)11(18)7-3-2-4-9-10(7)21-9;1-14-10(5-6-16)12(20)17-15(14,13(21)22-14)11(19)8-3-2-4-9(18)7-8;5-4-2-1-3-6-4;;/h7-11,18H,2-6H2,1H3,(H,17,19);8-11,18-19H,2-7H2,1H3,(H,17,20);4H,1-3H2;2*1H4/t7-,8-,9?,10?,11-,14-,15-;8-,9?,10-,11-,14-,15-;;;/m00.../s1.
What are the key properties of CID 157480439?
CID 157480439 has a molecular weight of 775.57 g/mol, XLogP of 2.24, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157480439 is sourced from PubChem (CID 157480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).