CID 157181409

C58H65BF2N12NaO15S2 — CID 157181409

IUPAC—
SMILESC1COCCN1.CC(=O)OC(C)=O.CS(=O)(=O)c1cc([C@H](CC=O)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.CS(=O)(=O)c1cc([C@H](CCN2CCOCC2)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.C[C-]=O.O.[B]=O.[Na+]
InChIInChI=1S/C26H27FN6O4S.C22H18FN5O4S.C4H9NO.C4H6O3.C2H3O.BO.Na.H2O/c1-38(35,36)25-14-18(6-8-29-25)23(7-9-32-10-12-37-13-11-32)31-26(34)22-15-28-17-24-21(22)16-30-33(24)20-4-2-19(27)3-5-20;1-33(31,32)21-10-14(6-8-25-21)19(7-9-29)27-22(30)18-11-24-13-20-17(18)12-26-28(20)16-4-2-15(23)3-5-16;1-3-6-4-2-5-1;1-3(5)7-4(2)6;1-2-3;1-2;;/h2-6,8,14-17,23H,7,9-13H2,1H3,(H,31,34);2-6,8-13,19H,7H2,1H3,(H,27,30);5H,1-4H2;1-2H3;1H3;;;1H2/q;;;;-1;;+1;/t23-;19-;;;;;;/m00....../s1
InChIKeyGZIYJKVFBYGPSO-IPTWHFORSA-N
MW1306.16 g/mol
LogP0.47
Rot. Bonds15

About CID 157181409

CID 157181409 (PubChem CID 157181409) has the molecular formula C58H65BF2N12NaO15S2 and a molecular weight of 1306.16 g/mol.

Molecular Properties

Compound NameCID 157181409
PubChem CID157181409
Molecular FormulaC58H65BF2N12NaO15S2
Molecular Weight1306.16 g/mol
Exact Mass1305.41
IUPAC Name—
SMILESC1COCCN1.CC(=O)OC(C)=O.CS(=O)(=O)c1cc([C@H](CC=O)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.CS(=O)(=O)c1cc([C@H](CCN2CCOCC2)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.C[C-]=O.O.[B]=O.[Na+]
InChIInChI=1S/C26H27FN6O4S.C22H18FN5O4S.C4H9NO.C4H6O3.C2H3O.BO.Na.H2O/c1-38(35,36)25-14-18(6-8-29-25)23(7-9-32-10-12-37-13-11-32)31-26(34)22-15-28-17-24-21(22)16-30-33(24)20-4-2-19(27)3-5-20;1-33(31,32)21-10-14(6-8-25-21)19(7-9-29)27-22(30)18-11-24-13-20-17(18)12-26-28(20)16-4-2-15(23)3-5-16;1-3-6-4-2-5-1;1-3(5)7-4(2)6;1-2-3;1-2;;/h2-6,8,14-17,23H,7,9-13H2,1H3,(H,31,34);2-6,8-13,19H,7H2,1H3,(H,27,30);5H,1-4H2;1-2H3;1H3;;;1H2/q;;;;-1;;+1;/t23-;19-;;;;;;/m00....../s1
InChIKeyGZIYJKVFBYGPSO-IPTWHFORSA-N
XLogP0.47
TPSA373.49 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.16
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157181409?
The IUPAC name of CID 157181409 (CID 157181409) is not available.
What is the SMILES notation for CID 157181409?
The canonical SMILES for CID 157181409 is C1COCCN1.CC(=O)OC(C)=O.CS(=O)(=O)c1cc([C@H](CC=O)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.CS(=O)(=O)c1cc([C@H](CCN2CCOCC2)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.C[C-]=O.O.[B]=O.[Na+].
What is the InChIKey of CID 157181409?
The InChIKey is GZIYJKVFBYGPSO-IPTWHFORSA-N. The full InChI is InChI=1S/C26H27FN6O4S.C22H18FN5O4S.C4H9NO.C4H6O3.C2H3O.BO.Na.H2O/c1-38(35,36)25-14-18(6-8-29-25)23(7-9-32-10-12-37-13-11-32)31-26(34)22-15-28-17-24-21(22)16-30-33(24)20-4-2-19(27)3-5-20;1-33(31,32)21-10-14(6-8-25-21)19(7-9-29)27-22(30)18-11-24-13-20-17(18)12-26-28(20)16-4-2-15(23)3-5-16;1-3-6-4-2-5-1;1-3(5)7-4(2)6;1-2-3;1-2;;/h2-6,8,14-17,23H,7,9-13H2,1H3,(H,31,34);2-6,8-13,19H,7H2,1H3,(H,27,30);5H,1-4H2;1-2H3;1H3;;;1H2/q;;;;-1;;+1;/t23-;19-;;;;;;/m00....../s1.
What are the key properties of CID 157181409?
CID 157181409 has a molecular weight of 1306.16 g/mol, XLogP of 0.47, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157181409 is sourced from PubChem (CID 157181409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).