CID 158573768

C34H49BCl2N2O11 — CID 158573768

IUPAC—
SMILESC[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/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/t7-,8-,9?,10?,11-,14-,15-;8-,9?,10-,11-,14-,15-;/m00./s1
InChIKeyTZAHRKJNKBFKSB-JZHHGGDISA-N
MW743.49 g/mol
LogP0.96
Rot. Bonds8

About CID 158573768

CID 158573768 (PubChem CID 158573768) has the molecular formula C34H49BCl2N2O11 and a molecular weight of 743.49 g/mol.

Molecular Properties

Compound NameCID 158573768
PubChem CID158573768
Molecular FormulaC34H49BCl2N2O11
Molecular Weight743.49 g/mol
Exact Mass742.28
IUPAC Name—
SMILESC[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/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/t7-,8-,9?,10?,11-,14-,15-;8-,9?,10-,11-,14-,15-;/m00./s1
InChIKeyTZAHRKJNKBFKSB-JZHHGGDISA-N
XLogP0.96
TPSA193.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.49
LogP ≤ 50.96
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 158573768?
The IUPAC name of CID 158573768 (CID 158573768) is not available.
What is the SMILES notation for CID 158573768?
The canonical SMILES for CID 158573768 is 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 158573768?
The InChIKey is TZAHRKJNKBFKSB-JZHHGGDISA-N. The full InChI is InChI=1S/C15H20ClNO5.C15H22ClNO5.C4H7BO/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/t7-,8-,9?,10?,11-,14-,15-;8-,9?,10-,11-,14-,15-;/m00./s1.
What are the key properties of CID 158573768?
CID 158573768 has a molecular weight of 743.49 g/mol, XLogP of 0.96, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158573768 is sourced from PubChem (CID 158573768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).