CID 158506748

C32H59B5NO29P3 — CID 158506748

IUPAC—

SMILESCC(=O)OCO.CN(C)O.[B][C@H]1C[C@@H](C)[C@@H](C(=O)O)O1.[B][C@H]1C[C@@H](C)[C@@H](CO)O1.[B][C@H]1C[C@@H](O)[C@@H](C(=O)O)O1.[B][C@H]1C[C@@H](O)[C@@H](C(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B][C@H]1C[C@@H](O)[C@@H](CO)O1

InChIInChI=1S/C6H9BO3.C6H11BO2.C5H10BO13P3.C5H7BO4.C5H9BO3.C3H6O3.C2H7NO/c1-3-2-4(7)10-5(3)6(8)9;1-4-2-6(7)9-5(4)3-8;6-3-1-2(7)4(16-3)5(8)17-21(12,13)19-22(14,15)18-20(9,10)11;6-3-1-2(7)4(10-3)5(8)9;6-5-1-3(8)4(2-7)9-5;1-3(5)6-2-4;1-3(2)4/h3-5H,2H2,1H3,(H,8,9);4-6,8H,2-3H2,1H3;2-4,7H,1H2,(H,12,13)(H,14,15)(H2,9,10,11);2-4,7H,1H2,(H,8,9);3-5,7-8H,1-2H2;4H,2H2,1H3;4H,1-2H3/t3-,4-,5+;4-,5-,6-;2*2-,3-,4+;3-,4-,5-;;/m11111../s1

InChIKeyZTIWVGUZVGWVNA-YBWYKQCXSA-N

MW1068.78 g/mol

LogP-4.84

Rot. Bonds11

About CID 158506748

CID 158506748 (PubChem CID 158506748) has the molecular formula C32H59B5NO29P3 and a molecular weight of 1068.78 g/mol.

Molecular Properties

Compound Name	CID 158506748
PubChem CID	158506748
Molecular Formula	C32H59B5NO29P3
Molecular Weight	1068.78 g/mol
Exact Mass	1069.29
IUPAC Name	—
SMILES	CC(=O)OCO.CN(C)O.[B][C@H]1C[C@@H](C)[C@@H](C(=O)O)O1.[B][C@H]1C[C@@H](C)[C@@H](CO)O1.[B][C@H]1C[C@@H](O)[C@@H](C(=O)O)O1.[B][C@H]1C[C@@H](O)[C@@H](C(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B][C@H]1C[C@@H](O)[C@@H](CO)O1
InChI	InChI=1S/C6H9BO3.C6H11BO2.C5H10BO13P3.C5H7BO4.C5H9BO3.C3H6O3.C2H7NO/c1-3-2-4(7)10-5(3)6(8)9;1-4-2-6(7)9-5(4)3-8;6-3-1-2(7)4(16-3)5(8)17-21(12,13)19-22(14,15)18-20(9,10)11;6-3-1-2(7)4(10-3)5(8)9;6-5-1-3(8)4(2-7)9-5;1-3(5)6-2-4;1-3(2)4/h3-5H,2H2,1H3,(H,8,9);4-6,8H,2-3H2,1H3;2-4,7H,1H2,(H,12,13)(H,14,15)(H2,9,10,11);2-4,7H,1H2,(H,8,9);3-5,7-8H,1-2H2;4H,2H2,1H3;4H,1-2H3/t3-,4-,5+;4-,5-,6-;2*2-,3-,4+;3-,4-,5-;;/m11111../s1
InChIKey	ZTIWVGUZVGWVNA-YBWYKQCXSA-N
XLogP	-4.84
TPSA	468.79 Å²
H-Bond Donors	13
H-Bond Acceptors	24
Rotatable Bonds	11
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.78
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158506748?

The IUPAC name of CID 158506748 (CID 158506748) is not available.

What is the SMILES notation for CID 158506748?

The canonical SMILES for CID 158506748 is CC(=O)OCO.CN(C)O.[B][C@H]1C[C@@H](C)[C@@H](C(=O)O)O1.[B][C@H]1C[C@@H](C)[C@@H](CO)O1.[B][C@H]1C[C@@H](O)[C@@H](C(=O)O)O1.[B][C@H]1C[C@@H](O)[C@@H](C(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B][C@H]1C[C@@H](O)[C@@H](CO)O1.

What is the InChIKey of CID 158506748?

The InChIKey is ZTIWVGUZVGWVNA-YBWYKQCXSA-N. The full InChI is InChI=1S/C6H9BO3.C6H11BO2.C5H10BO13P3.C5H7BO4.C5H9BO3.C3H6O3.C2H7NO/c1-3-2-4(7)10-5(3)6(8)9;1-4-2-6(7)9-5(4)3-8;6-3-1-2(7)4(16-3)5(8)17-21(12,13)19-22(14,15)18-20(9,10)11;6-3-1-2(7)4(10-3)5(8)9;6-5-1-3(8)4(2-7)9-5;1-3(5)6-2-4;1-3(2)4/h3-5H,2H2,1H3,(H,8,9);4-6,8H,2-3H2,1H3;2-4,7H,1H2,(H,12,13)(H,14,15)(H2,9,10,11);2-4,7H,1H2,(H,8,9);3-5,7-8H,1-2H2;4H,2H2,1H3;4H,1-2H3/t3-,4-,5+;4-,5-,6-;2*2-,3-,4+;3-,4-,5-;;/m11111../s1.

What are the key properties of CID 158506748?

CID 158506748 has a molecular weight of 1068.78 g/mol, XLogP of -4.84, 11 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158506748 is sourced from PubChem (CID 158506748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).