CID 158893826

C72H147BBrN11O18U — CID 158893826

IUPAC—

SMILESCCOC(CBr)OCC.CCOC(CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)OCC.CCOC(CNCCN1CCOCC1)OCC.CC[C@H](C)[C@@H]1NCCN(CCN2CCOCC2)C1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCCN1CCOCC1.[3H][B].[U]

InChIInChI=1S/C23H45N3O6.C14H27N3O2.C12H26N2O3.C11H21NO4.C6H13BrO2.C6H14N2O.BH.U/c1-8-18(4)20(24-22(28)32-23(5,6)7)21(27)26(17-19(30-9-2)31-10-3)12-11-25-13-15-29-16-14-25;1-3-12(2)13-14(18)17(5-4-15-13)7-6-16-8-10-19-11-9-16;1-3-16-12(17-4-2)11-13-5-6-14-7-9-15-10-8-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-3-8-6(5-7)9-4-2;7-1-2-8-3-5-9-6-4-8;;/h18-20H,8-17H2,1-7H3,(H,24,28);12-13,15H,3-11H2,1-2H3;12-13H,3-11H2,1-2H3;7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,3-5H2,1-2H3;1-7H2;1H;/t18-,20-;12-,13-;;7-,8-;;;;/m00.0..../s1/i;;;;;;1T;

InChIKeyYNWWYKZWEIGMSM-UMZAOUPJSA-N

MW1785.78 g/mol

LogP5.38

Rot. Bonds38

About CID 158893826

CID 158893826 (PubChem CID 158893826) has the molecular formula C72H147BBrN11O18U and a molecular weight of 1785.78 g/mol.

Molecular Properties

Compound Name	CID 158893826
PubChem CID	158893826
Molecular Formula	C72H147BBrN11O18U
Molecular Weight	1785.78 g/mol
Exact Mass	1784.08
IUPAC Name	—
SMILES	CCOC(CBr)OCC.CCOC(CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)OCC.CCOC(CNCCN1CCOCC1)OCC.CC[C@H](C)[C@@H]1NCCN(CCN2CCOCC2)C1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCCN1CCOCC1.[3H][B].[U]
InChI	InChI=1S/C23H45N3O6.C14H27N3O2.C12H26N2O3.C11H21NO4.C6H13BrO2.C6H14N2O.BH.U/c1-8-18(4)20(24-22(28)32-23(5,6)7)21(27)26(17-19(30-9-2)31-10-3)12-11-25-13-15-29-16-14-25;1-3-12(2)13-14(18)17(5-4-15-13)7-6-16-8-10-19-11-9-16;1-3-16-12(17-4-2)11-13-5-6-14-7-9-15-10-8-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-3-8-6(5-7)9-4-2;7-1-2-8-3-5-9-6-4-8;;/h18-20H,8-17H2,1-7H3,(H,24,28);12-13,15H,3-11H2,1-2H3;12-13H,3-11H2,1-2H3;7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,3-5H2,1-2H3;1-7H2;1H;/t18-,20-;12-,13-;;7-,8-;;;;/m00.0..../s1/i;;;;;;1T;
InChIKey	YNWWYKZWEIGMSM-UMZAOUPJSA-N
XLogP	5.38
TPSA	309.92 Å²
H-Bond Donors	6
H-Bond Acceptors	24
Rotatable Bonds	38
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1785.78
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158893826?

The IUPAC name of CID 158893826 (CID 158893826) is not available.

What is the SMILES notation for CID 158893826?

The canonical SMILES for CID 158893826 is CCOC(CBr)OCC.CCOC(CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)OCC.CCOC(CNCCN1CCOCC1)OCC.CC[C@H](C)[C@@H]1NCCN(CCN2CCOCC2)C1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCCN1CCOCC1.[3H][B].[U].

What is the InChIKey of CID 158893826?

The InChIKey is YNWWYKZWEIGMSM-UMZAOUPJSA-N. The full InChI is InChI=1S/C23H45N3O6.C14H27N3O2.C12H26N2O3.C11H21NO4.C6H13BrO2.C6H14N2O.BH.U/c1-8-18(4)20(24-22(28)32-23(5,6)7)21(27)26(17-19(30-9-2)31-10-3)12-11-25-13-15-29-16-14-25;1-3-12(2)13-14(18)17(5-4-15-13)7-6-16-8-10-19-11-9-16;1-3-16-12(17-4-2)11-13-5-6-14-7-9-15-10-8-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-3-8-6(5-7)9-4-2;7-1-2-8-3-5-9-6-4-8;;/h18-20H,8-17H2,1-7H3,(H,24,28);12-13,15H,3-11H2,1-2H3;12-13H,3-11H2,1-2H3;7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,3-5H2,1-2H3;1-7H2;1H;/t18-,20-;12-,13-;;7-,8-;;;;/m00.0..../s1/i;;;;;;1T;.

What are the key properties of CID 158893826?

CID 158893826 has a molecular weight of 1785.78 g/mol, XLogP of 5.38, 38 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158893826 is sourced from PubChem (CID 158893826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).