CID 159228819

C54H66BBr2O16 — CID 159228819

IUPAC—
SMILESBrOc1ccc(Br)cc1.C.CCOC(=O)[C@@]1(Cc2ccc(O)cc2)CC1C(=O)O.CCOC(=O)[C@@]1(Cc2ccc(O)cc2)CC1C(=O)OC.CCOC(=O)[C@@]1(Cc2ccc(O)cc2)CC1C(=O)OC(C)(C)C.[B]
InChIInChI=1S/C18H24O5.C15H18O5.C14H16O5.C6H4Br2O.CH4.B/c1-5-22-16(21)18(10-12-6-8-13(19)9-7-12)11-14(18)15(20)23-17(2,3)4;1-3-20-14(18)15(9-12(15)13(17)19-2)8-10-4-6-11(16)7-5-10;1-2-19-13(18)14(8-11(14)12(16)17)7-9-3-5-10(15)6-4-9;7-5-1-3-6(9-8)4-2-5;;/h6-9,14,19H,5,10-11H2,1-4H3;4-7,12,16H,3,8-9H2,1-2H3;3-6,11,15H,2,7-8H2,1H3,(H,16,17);1-4H;1H4;/t14?,18-;12?,15-;11?,14-;;;/m000.../s1
InChIKeyOMVPNFWJLUYPDK-RAALXDFYSA-N
MW1141.73 g/mol
LogP9.50
Rot. Bonds16

About CID 159228819

CID 159228819 (PubChem CID 159228819) has the molecular formula C54H66BBr2O16 and a molecular weight of 1141.73 g/mol.

Molecular Properties

Compound NameCID 159228819
PubChem CID159228819
Molecular FormulaC54H66BBr2O16
Molecular Weight1141.73 g/mol
Exact Mass1139.28
IUPAC Name—
SMILESBrOc1ccc(Br)cc1.C.CCOC(=O)[C@@]1(Cc2ccc(O)cc2)CC1C(=O)O.CCOC(=O)[C@@]1(Cc2ccc(O)cc2)CC1C(=O)OC.CCOC(=O)[C@@]1(Cc2ccc(O)cc2)CC1C(=O)OC(C)(C)C.[B]
InChIInChI=1S/C18H24O5.C15H18O5.C14H16O5.C6H4Br2O.CH4.B/c1-5-22-16(21)18(10-12-6-8-13(19)9-7-12)11-14(18)15(20)23-17(2,3)4;1-3-20-14(18)15(9-12(15)13(17)19-2)8-10-4-6-11(16)7-5-10;1-2-19-13(18)14(8-11(14)12(16)17)7-9-3-5-10(15)6-4-9;7-5-1-3-6(9-8)4-2-5;;/h6-9,14,19H,5,10-11H2,1-4H3;4-7,12,16H,3,8-9H2,1-2H3;3-6,11,15H,2,7-8H2,1H3,(H,16,17);1-4H;1H4;/t14?,18-;12?,15-;11?,14-;;;/m000.../s1
InChIKeyOMVPNFWJLUYPDK-RAALXDFYSA-N
XLogP9.50
TPSA238.72 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.73
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159228819?
The IUPAC name of CID 159228819 (CID 159228819) is not available.
What is the SMILES notation for CID 159228819?
The canonical SMILES for CID 159228819 is BrOc1ccc(Br)cc1.C.CCOC(=O)[C@@]1(Cc2ccc(O)cc2)CC1C(=O)O.CCOC(=O)[C@@]1(Cc2ccc(O)cc2)CC1C(=O)OC.CCOC(=O)[C@@]1(Cc2ccc(O)cc2)CC1C(=O)OC(C)(C)C.[B].
What is the InChIKey of CID 159228819?
The InChIKey is OMVPNFWJLUYPDK-RAALXDFYSA-N. The full InChI is InChI=1S/C18H24O5.C15H18O5.C14H16O5.C6H4Br2O.CH4.B/c1-5-22-16(21)18(10-12-6-8-13(19)9-7-12)11-14(18)15(20)23-17(2,3)4;1-3-20-14(18)15(9-12(15)13(17)19-2)8-10-4-6-11(16)7-5-10;1-2-19-13(18)14(8-11(14)12(16)17)7-9-3-5-10(15)6-4-9;7-5-1-3-6(9-8)4-2-5;;/h6-9,14,19H,5,10-11H2,1-4H3;4-7,12,16H,3,8-9H2,1-2H3;3-6,11,15H,2,7-8H2,1H3,(H,16,17);1-4H;1H4;/t14?,18-;12?,15-;11?,14-;;;/m000.../s1.
What are the key properties of CID 159228819?
CID 159228819 has a molecular weight of 1141.73 g/mol, XLogP of 9.50, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159228819 is sourced from PubChem (CID 159228819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).