CID 159594318

C51H84B5O24P3Se-4 — CID 159594318

IUPAC—

SMILESCC(C)O.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@@]2(COC(C)C)C(C)=O)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@@]2(COC(C)C)[Se]c2ccccc2)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])[O-])O1

InChIInChI=1S/C22H33B2O8PSe.C18H31B2O9P.C8H16BO6P.C3H8O/c1-14(2)27-13-22(34-16-8-6-5-7-9-16)19(11-21(24)31-22)32-33(25,26)28-12-18-17(29-15(3)4)10-20(23)30-18;1-10(2)24-9-18(12(5)21)15(7-17(20)28-18)29-30(22,23)25-8-14-13(26-11(3)4)6-16(19)27-14;1-5(2)14-6-3-8(9)15-7(6)4-13-16(10,11)12;1-3(2)4/h5-9,14-15,17-21H,10-13H2,1-4H3,(H,25,26);10-11,13-17H,6-9H2,1-5H3,(H,22,23);5-8H,3-4H2,1-2H3,(H2,10,11,12);3-4H,1-2H3/p-4/t17?,18-,19?,20-,21-,22+;13?,14-,15?,16-,17-,18+;6?,7-,8-;/m111./s1

InChIKeyCYSDZYXUHBAJAD-SMJCLQPSSA-J

MW1307.15 g/mol

LogP0.90

Rot. Bonds28

About CID 159594318

CID 159594318 (PubChem CID 159594318) has the molecular formula C51H84B5O24P3Se-4 and a molecular weight of 1307.15 g/mol.

Molecular Properties

Compound Name	CID 159594318
PubChem CID	159594318
Molecular Formula	C51H84B5O24P3Se-4
Molecular Weight	1307.15 g/mol
Exact Mass	1308.42
IUPAC Name	—
SMILES	CC(C)O.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@@]2(COC(C)C)C(C)=O)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@@]2(COC(C)C)[Se]c2ccccc2)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])[O-])O1
InChI	InChI=1S/C22H33B2O8PSe.C18H31B2O9P.C8H16BO6P.C3H8O/c1-14(2)27-13-22(34-16-8-6-5-7-9-16)19(11-21(24)31-22)32-33(25,26)28-12-18-17(29-15(3)4)10-20(23)30-18;1-10(2)24-9-18(12(5)21)15(7-17(20)28-18)29-30(22,23)25-8-14-13(26-11(3)4)6-16(19)27-14;1-5(2)14-6-3-8(9)15-7(6)4-13-16(10,11)12;1-3(2)4/h5-9,14-15,17-21H,10-13H2,1-4H3,(H,25,26);10-11,13-17H,6-9H2,1-5H3,(H,22,23);5-8H,3-4H2,1-2H3,(H2,10,11,12);3-4H,1-2H3/p-4/t17?,18-,19?,20-,21-,22+;13?,14-,15?,16-,17-,18+;6?,7-,8-;/m111./s1
InChIKey	CYSDZYXUHBAJAD-SMJCLQPSSA-J
XLogP	0.90
TPSA	319.20 Å²
H-Bond Donors	1
H-Bond Acceptors	24
Rotatable Bonds	28
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.15
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159594318?

The IUPAC name of CID 159594318 (CID 159594318) is not available.

What is the SMILES notation for CID 159594318?

The canonical SMILES for CID 159594318 is CC(C)O.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@@]2(COC(C)C)C(C)=O)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])OC2C[C@H]([B])O[C@@]2(COC(C)C)[Se]c2ccccc2)O1.[B][C@H]1CC(OC(C)C)[C@@H](COP(=O)([O-])[O-])O1.

What is the InChIKey of CID 159594318?

The InChIKey is CYSDZYXUHBAJAD-SMJCLQPSSA-J. The full InChI is InChI=1S/C22H33B2O8PSe.C18H31B2O9P.C8H16BO6P.C3H8O/c1-14(2)27-13-22(34-16-8-6-5-7-9-16)19(11-21(24)31-22)32-33(25,26)28-12-18-17(29-15(3)4)10-20(23)30-18;1-10(2)24-9-18(12(5)21)15(7-17(20)28-18)29-30(22,23)25-8-14-13(26-11(3)4)6-16(19)27-14;1-5(2)14-6-3-8(9)15-7(6)4-13-16(10,11)12;1-3(2)4/h5-9,14-15,17-21H,10-13H2,1-4H3,(H,25,26);10-11,13-17H,6-9H2,1-5H3,(H,22,23);5-8H,3-4H2,1-2H3,(H2,10,11,12);3-4H,1-2H3/p-4/t17?,18-,19?,20-,21-,22+;13?,14-,15?,16-,17-,18+;6?,7-,8-;/m111./s1.

What are the key properties of CID 159594318?

CID 159594318 has a molecular weight of 1307.15 g/mol, XLogP of 0.90, 28 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159594318 is sourced from PubChem (CID 159594318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).