CID 158762367

C66H87BF6N12NaO15S4 — CID 158762367

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(=O)[O-].COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(=O)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5C(F)(F)F)CC4)c(C)sc23)cc1CS(C)(=O)=O.FC(F)(F)[C@@H]1CCCN1.[B].[Na+]
InChIInChI=1S/C30H39F3N6O4S2.C25H31N5O5S2.C5H8F3N.C4H6O4.C2H4O2.B.Na/c1-19-23(17-37-9-6-22(7-10-37)39-8-4-5-24(39)30(31,32)33)26-27(44-19)25(35-29(36-26)38-11-13-43-14-12-38)20-15-21(18-45(3,40)41)28(42-2)34-16-20;1-16-20(14-29-6-4-19(31)5-7-29)22-23(36-16)21(27-25(28-22)30-8-10-35-11-9-30)17-12-18(15-37(3,32)33)24(34-2)26-13-17;6-5(7,8)4-2-1-3-9-4;1-3(5)7-8-4(2)6;1-2(3)4;;/h15-16,22,24H,4-14,17-18H2,1-3H3;12-13H,4-11,14-15H2,1-3H3;4,9H,1-3H2;1-2H3;1H3,(H,3,4);;/q;;;;;;+1/p-1/t24-;;4-;;;;/m0.0..../s1
InChIKeyIBCQTEIXOGPYCN-KRTJABPGSA-M
MW1564.55 g/mol
LogP3.77
Rot. Bonds15

About CID 158762367

CID 158762367 (PubChem CID 158762367) has the molecular formula C66H87BF6N12NaO15S4 and a molecular weight of 1564.55 g/mol.

Molecular Properties

Compound NameCID 158762367
PubChem CID158762367
Molecular FormulaC66H87BF6N12NaO15S4
Molecular Weight1564.55 g/mol
Exact Mass1563.52
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(=O)[O-].COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(=O)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5C(F)(F)F)CC4)c(C)sc23)cc1CS(C)(=O)=O.FC(F)(F)[C@@H]1CCCN1.[B].[Na+]
InChIInChI=1S/C30H39F3N6O4S2.C25H31N5O5S2.C5H8F3N.C4H6O4.C2H4O2.B.Na/c1-19-23(17-37-9-6-22(7-10-37)39-8-4-5-24(39)30(31,32)33)26-27(44-19)25(35-29(36-26)38-11-13-43-14-12-38)20-15-21(18-45(3,40)41)28(42-2)34-16-20;1-16-20(14-29-6-4-19(31)5-7-29)22-23(36-16)21(27-25(28-22)30-8-10-35-11-9-30)17-12-18(15-37(3,32)33)24(34-2)26-13-17;6-5(7,8)4-2-1-3-9-4;1-3(5)7-8-4(2)6;1-2(3)4;;/h15-16,22,24H,4-14,17-18H2,1-3H3;12-13H,4-11,14-15H2,1-3H3;4,9H,1-3H2;1-2H3;1H3,(H,3,4);;/q;;;;;;+1/p-1/t24-;;4-;;;;/m0.0..../s1
InChIKeyIBCQTEIXOGPYCN-KRTJABPGSA-M
XLogP3.77
TPSA320.57 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds15
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001564.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158762367?
The IUPAC name of CID 158762367 (CID 158762367) is not available.
What is the SMILES notation for CID 158762367?
The canonical SMILES for CID 158762367 is CC(=O)OOC(C)=O.CC(=O)[O-].COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(=O)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5C(F)(F)F)CC4)c(C)sc23)cc1CS(C)(=O)=O.FC(F)(F)[C@@H]1CCCN1.[B].[Na+].
What is the InChIKey of CID 158762367?
The InChIKey is IBCQTEIXOGPYCN-KRTJABPGSA-M. The full InChI is InChI=1S/C30H39F3N6O4S2.C25H31N5O5S2.C5H8F3N.C4H6O4.C2H4O2.B.Na/c1-19-23(17-37-9-6-22(7-10-37)39-8-4-5-24(39)30(31,32)33)26-27(44-19)25(35-29(36-26)38-11-13-43-14-12-38)20-15-21(18-45(3,40)41)28(42-2)34-16-20;1-16-20(14-29-6-4-19(31)5-7-29)22-23(36-16)21(27-25(28-22)30-8-10-35-11-9-30)17-12-18(15-37(3,32)33)24(34-2)26-13-17;6-5(7,8)4-2-1-3-9-4;1-3(5)7-8-4(2)6;1-2(3)4;;/h15-16,22,24H,4-14,17-18H2,1-3H3;12-13H,4-11,14-15H2,1-3H3;4,9H,1-3H2;1-2H3;1H3,(H,3,4);;/q;;;;;;+1/p-1/t24-;;4-;;;;/m0.0..../s1.
What are the key properties of CID 158762367?
CID 158762367 has a molecular weight of 1564.55 g/mol, XLogP of 3.77, 15 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158762367 is sourced from PubChem (CID 158762367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).