CID 162176055

C122H143BBr3ClO23 — CID 162176055

IUPAC—
SMILESC#CCOC(c1ccc(C)c(CO)c1)C(C)(C)C(=O)OC.C#CCOC(c1ccc(C)c(COCc2ccc(OC)cc2)c1)C(C)(C)C(=O)OC.COC(=O)C(C)(C)C(O)c1ccc(C)c(COCc2ccc(OC)cc2)c1.COc1ccc(CCl)cc1.COc1ccc(COCc2cc(Br)ccc2C)cc1.COc1ccc(COCc2cc(C=O)ccc2C)cc1.Cc1ccc(Br)cc1C(=O)O.Cc1ccc(Br)cc1CO.[B]C
InChIInChI=1S/C25H30O5.C22H28O5.C17H22O4.C17H18O3.C16H17BrO2.C8H7BrO2.C8H9BrO.C8H9ClO.CH3B/c1-7-14-30-23(25(3,4)24(26)28-6)20-11-8-18(2)21(15-20)17-29-16-19-9-12-22(27-5)13-10-19;1-15-6-9-17(20(23)22(2,3)21(24)26-5)12-18(15)14-27-13-16-7-10-19(25-4)11-8-16;1-6-9-21-15(17(3,4)16(19)20-5)13-8-7-12(2)14(10-13)11-18;1-13-3-4-15(10-18)9-16(13)12-20-11-14-5-7-17(19-2)8-6-14;1-12-3-6-15(17)9-14(12)11-19-10-13-4-7-16(18-2)8-5-13;1-5-2-3-6(9)4-7(5)8(10)11;1-6-2-3-8(9)4-7(6)5-10;1-10-8-4-2-7(6-9)3-5-8;1-2/h1,8-13,15,23H,14,16-17H2,2-6H3;6-12,20,23H,13-14H2,1-5H3;1,7-8,10,15,18H,9,11H2,2-5H3;3-10H,11-12H2,1-2H3;3-9H,10-11H2,1-2H3;2-4H,1H3,(H,10,11);2-4,10H,5H2,1H3;2-5H,6H2,1H3;1H3
InChIKeyZMEGSCUUBSZWOA-UHFFFAOYSA-N
MW2263.44 g/mol
LogP26.30
Rot. Bonds39

About CID 162176055

CID 162176055 (PubChem CID 162176055) has the molecular formula C122H143BBr3ClO23 and a molecular weight of 2263.44 g/mol.

Molecular Properties

Compound NameCID 162176055
PubChem CID162176055
Molecular FormulaC122H143BBr3ClO23
Molecular Weight2263.44 g/mol
Exact Mass2258.74
IUPAC Name—
SMILESC#CCOC(c1ccc(C)c(CO)c1)C(C)(C)C(=O)OC.C#CCOC(c1ccc(C)c(COCc2ccc(OC)cc2)c1)C(C)(C)C(=O)OC.COC(=O)C(C)(C)C(O)c1ccc(C)c(COCc2ccc(OC)cc2)c1.COc1ccc(CCl)cc1.COc1ccc(COCc2cc(Br)ccc2C)cc1.COc1ccc(COCc2cc(C=O)ccc2C)cc1.Cc1ccc(Br)cc1C(=O)O.Cc1ccc(Br)cc1CO.[B]C
InChIInChI=1S/C25H30O5.C22H28O5.C17H22O4.C17H18O3.C16H17BrO2.C8H7BrO2.C8H9BrO.C8H9ClO.CH3B/c1-7-14-30-23(25(3,4)24(26)28-6)20-11-8-18(2)21(15-20)17-29-16-19-9-12-22(27-5)13-10-19;1-15-6-9-17(20(23)22(2,3)21(24)26-5)12-18(15)14-27-13-16-7-10-19(25-4)11-8-16;1-6-9-21-15(17(3,4)16(19)20-5)13-8-7-12(2)14(10-13)11-18;1-13-3-4-15(10-18)9-16(13)12-20-11-14-5-7-17(19-2)8-6-14;1-12-3-6-15(17)9-14(12)11-19-10-13-4-7-16(18-2)8-5-13;1-5-2-3-6(9)4-7(5)8(10)11;1-6-2-3-8(9)4-7(6)5-10;1-10-8-4-2-7(6-9)3-5-8;1-2/h1,8-13,15,23H,14,16-17H2,2-6H3;6-12,20,23H,13-14H2,1-5H3;1,7-8,10,15,18H,9,11H2,2-5H3;3-10H,11-12H2,1-2H3;3-9H,10-11H2,1-2H3;2-4H,1H3,(H,10,11);2-4,10H,5H2,1H3;2-5H,6H2,1H3;1H3
InChIKeyZMEGSCUUBSZWOA-UHFFFAOYSA-N
XLogP26.30
TPSA295.49 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002263.44
LogP ≤ 526.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162176055?
The IUPAC name of CID 162176055 (CID 162176055) is not available.
What is the SMILES notation for CID 162176055?
The canonical SMILES for CID 162176055 is C#CCOC(c1ccc(C)c(CO)c1)C(C)(C)C(=O)OC.C#CCOC(c1ccc(C)c(COCc2ccc(OC)cc2)c1)C(C)(C)C(=O)OC.COC(=O)C(C)(C)C(O)c1ccc(C)c(COCc2ccc(OC)cc2)c1.COc1ccc(CCl)cc1.COc1ccc(COCc2cc(Br)ccc2C)cc1.COc1ccc(COCc2cc(C=O)ccc2C)cc1.Cc1ccc(Br)cc1C(=O)O.Cc1ccc(Br)cc1CO.[B]C.
What is the InChIKey of CID 162176055?
The InChIKey is ZMEGSCUUBSZWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5.C22H28O5.C17H22O4.C17H18O3.C16H17BrO2.C8H7BrO2.C8H9BrO.C8H9ClO.CH3B/c1-7-14-30-23(25(3,4)24(26)28-6)20-11-8-18(2)21(15-20)17-29-16-19-9-12-22(27-5)13-10-19;1-15-6-9-17(20(23)22(2,3)21(24)26-5)12-18(15)14-27-13-16-7-10-19(25-4)11-8-16;1-6-9-21-15(17(3,4)16(19)20-5)13-8-7-12(2)14(10-13)11-18;1-13-3-4-15(10-18)9-16(13)12-20-11-14-5-7-17(19-2)8-6-14;1-12-3-6-15(17)9-14(12)11-19-10-13-4-7-16(18-2)8-5-13;1-5-2-3-6(9)4-7(5)8(10)11;1-6-2-3-8(9)4-7(6)5-10;1-10-8-4-2-7(6-9)3-5-8;1-2/h1,8-13,15,23H,14,16-17H2,2-6H3;6-12,20,23H,13-14H2,1-5H3;1,7-8,10,15,18H,9,11H2,2-5H3;3-10H,11-12H2,1-2H3;3-9H,10-11H2,1-2H3;2-4H,1H3,(H,10,11);2-4,10H,5H2,1H3;2-5H,6H2,1H3;1H3.
What are the key properties of CID 162176055?
CID 162176055 has a molecular weight of 2263.44 g/mol, XLogP of 26.30, 39 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162176055 is sourced from PubChem (CID 162176055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).