CID 158182367

C101H145BrN10O16S — CID 158182367

IUPAC—
SMILESBrCC1CCCC1.CC(C)(C)OO.CN.COC1CCC2(CC1)Cc1ccc(O)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(OCC3CCCC3)cc1C21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(OCC3CCCC3)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(OCC3CCCC3)cc1C21NC(=S)N(C)C1=O
InChIInChI=1S/C24H33N3O3.C24H32N2O4.C24H32N2O3S.C18H22N2O4.C6H11Br.C4H10O2.CH5N/c1-27-21(28)24(26-22(27)25)20-13-19(30-15-16-5-3-4-6-16)8-7-17(20)14-23(24)11-9-18(29-2)10-12-23;1-26-21(27)24(25-22(26)28)20-13-19(30-15-16-5-3-4-6-16)8-7-17(20)14-23(24)11-9-18(29-2)10-12-23;1-26-21(27)24(25-22(26)30)20-13-19(29-15-16-5-3-4-6-16)8-7-17(20)14-23(24)11-9-18(28-2)10-12-23;1-20-15(22)18(19-16(20)23)14-9-12(21)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;7-5-6-3-1-2-4-6;1-4(2,3)6-5;1-2/h7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H2,25,26);7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H,25,28);7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H,25,30);3-4,9,13,21H,5-8,10H2,1-2H3,(H,19,23);6H,1-5H2;5H,1-3H3;2H2,1H3
InChIKeyFYTCXUVOWPNHAI-UHFFFAOYSA-N
MW1867.30 g/mol
LogP16.38
Rot. Bonds14

About CID 158182367

CID 158182367 (PubChem CID 158182367) has the molecular formula C101H145BrN10O16S and a molecular weight of 1867.30 g/mol.

Molecular Properties

Compound NameCID 158182367
PubChem CID158182367
Molecular FormulaC101H145BrN10O16S
Molecular Weight1867.30 g/mol
Exact Mass1864.97
IUPAC Name—
SMILESBrCC1CCCC1.CC(C)(C)OO.CN.COC1CCC2(CC1)Cc1ccc(O)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(OCC3CCCC3)cc1C21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(OCC3CCCC3)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(OCC3CCCC3)cc1C21NC(=S)N(C)C1=O
InChIInChI=1S/C24H33N3O3.C24H32N2O4.C24H32N2O3S.C18H22N2O4.C6H11Br.C4H10O2.CH5N/c1-27-21(28)24(26-22(27)25)20-13-19(30-15-16-5-3-4-6-16)8-7-17(20)14-23(24)11-9-18(29-2)10-12-23;1-26-21(27)24(25-22(26)28)20-13-19(30-15-16-5-3-4-6-16)8-7-17(20)14-23(24)11-9-18(29-2)10-12-23;1-26-21(27)24(25-22(26)30)20-13-19(29-15-16-5-3-4-6-16)8-7-17(20)14-23(24)11-9-18(28-2)10-12-23;1-20-15(22)18(19-16(20)23)14-9-12(21)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;7-5-6-3-1-2-4-6;1-4(2,3)6-5;1-2/h7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H2,25,26);7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H,25,28);7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H,25,30);3-4,9,13,21H,5-8,10H2,1-2H3,(H,19,23);6H,1-5H2;5H,1-3H3;2H2,1H3
InChIKeyFYTCXUVOWPNHAI-UHFFFAOYSA-N
XLogP16.38
TPSA330.17 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001867.30
LogP ≤ 516.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158182367?
The IUPAC name of CID 158182367 (CID 158182367) is not available.
What is the SMILES notation for CID 158182367?
The canonical SMILES for CID 158182367 is BrCC1CCCC1.CC(C)(C)OO.CN.COC1CCC2(CC1)Cc1ccc(O)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(OCC3CCCC3)cc1C21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(OCC3CCCC3)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(OCC3CCCC3)cc1C21NC(=S)N(C)C1=O.
What is the InChIKey of CID 158182367?
The InChIKey is FYTCXUVOWPNHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3.C24H32N2O4.C24H32N2O3S.C18H22N2O4.C6H11Br.C4H10O2.CH5N/c1-27-21(28)24(26-22(27)25)20-13-19(30-15-16-5-3-4-6-16)8-7-17(20)14-23(24)11-9-18(29-2)10-12-23;1-26-21(27)24(25-22(26)28)20-13-19(30-15-16-5-3-4-6-16)8-7-17(20)14-23(24)11-9-18(29-2)10-12-23;1-26-21(27)24(25-22(26)30)20-13-19(29-15-16-5-3-4-6-16)8-7-17(20)14-23(24)11-9-18(28-2)10-12-23;1-20-15(22)18(19-16(20)23)14-9-12(21)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;7-5-6-3-1-2-4-6;1-4(2,3)6-5;1-2/h7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H2,25,26);7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H,25,28);7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H,25,30);3-4,9,13,21H,5-8,10H2,1-2H3,(H,19,23);6H,1-5H2;5H,1-3H3;2H2,1H3.
What are the key properties of CID 158182367?
CID 158182367 has a molecular weight of 1867.30 g/mol, XLogP of 16.38, 14 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158182367 is sourced from PubChem (CID 158182367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).