CID 157315541

C68H80F2N20O14S24 — CID 157315541

IUPAC—
SMILESCCOC(=O)C=O.CCOC(=O)c1nnc2n1C(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.CCOC(=O)c1nnc2n1C(C)CNC2.CCOC(=O)c1nnc2n1C(C)CNC2.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[H][H]
InChIInChI=1S/C25H23FN6O4.C16H11FN2O3.2C9H14N4O2.C5H8N4.C4H6O3.S24.2H2/c1-3-36-25(35)22-29-28-21-13-31(12-14(2)32(21)22)24(34)18-10-15(8-9-19(18)26)11-20-16-6-4-5-7-17(16)23(33)30-27-20;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*1-3-15-9(14)8-12-11-7-5-10-4-6(2)13(7)8;1-4-2-7-3-5(8-4)9-6;1-2-7-4(6)3-5;1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;;/h4-10,14H,3,11-13H2,1-2H3,(H,30,33);1-7H,8H2,(H,19,20)(H,21,22);2*6,10H,3-5H2,1-2H3;2-3H,6H2,1H3,(H,8,9);3H,2H2,1H3;;2*1H/i;;;;;;;1+1D;
InChIKeyBDNWRAJUAXNOEW-ZJJSTRHBSA-N
MW2211.13 g/mol
LogP5.48
Rot. Bonds15

About CID 157315541

CID 157315541 (PubChem CID 157315541) has the molecular formula C68H80F2N20O14S24 and a molecular weight of 2211.13 g/mol.

Molecular Properties

Compound NameCID 157315541
PubChem CID157315541
Molecular FormulaC68H80F2N20O14S24
Molecular Weight2211.13 g/mol
Exact Mass2207.96
IUPAC Name—
SMILESCCOC(=O)C=O.CCOC(=O)c1nnc2n1C(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.CCOC(=O)c1nnc2n1C(C)CNC2.CCOC(=O)c1nnc2n1C(C)CNC2.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[H][H]
InChIInChI=1S/C25H23FN6O4.C16H11FN2O3.2C9H14N4O2.C5H8N4.C4H6O3.S24.2H2/c1-3-36-25(35)22-29-28-21-13-31(12-14(2)32(21)22)24(34)18-10-15(8-9-19(18)26)11-20-16-6-4-5-7-17(16)23(33)30-27-20;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*1-3-15-9(14)8-12-11-7-5-10-4-6(2)13(7)8;1-4-2-7-3-5(8-4)9-6;1-2-7-4(6)3-5;1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;;/h4-10,14H,3,11-13H2,1-2H3,(H,30,33);1-7H,8H2,(H,19,20)(H,21,22);2*6,10H,3-5H2,1-2H3;2-3H,6H2,1H3,(H,8,9);3H,2H2,1H3;;2*1H/i;;;;;;;1+1D;
InChIKeyBDNWRAJUAXNOEW-ZJJSTRHBSA-N
XLogP5.48
TPSA451.40 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds15
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002211.13
LogP ≤ 55.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157315541?
The IUPAC name of CID 157315541 (CID 157315541) is not available.
What is the SMILES notation for CID 157315541?
The canonical SMILES for CID 157315541 is CCOC(=O)C=O.CCOC(=O)c1nnc2n1C(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.CCOC(=O)c1nnc2n1C(C)CNC2.CCOC(=O)c1nnc2n1C(C)CNC2.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[H][H].
What is the InChIKey of CID 157315541?
The InChIKey is BDNWRAJUAXNOEW-ZJJSTRHBSA-N. The full InChI is InChI=1S/C25H23FN6O4.C16H11FN2O3.2C9H14N4O2.C5H8N4.C4H6O3.S24.2H2/c1-3-36-25(35)22-29-28-21-13-31(12-14(2)32(21)22)24(34)18-10-15(8-9-19(18)26)11-20-16-6-4-5-7-17(16)23(33)30-27-20;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*1-3-15-9(14)8-12-11-7-5-10-4-6(2)13(7)8;1-4-2-7-3-5(8-4)9-6;1-2-7-4(6)3-5;1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;;/h4-10,14H,3,11-13H2,1-2H3,(H,30,33);1-7H,8H2,(H,19,20)(H,21,22);2*6,10H,3-5H2,1-2H3;2-3H,6H2,1H3,(H,8,9);3H,2H2,1H3;;2*1H/i;;;;;;;1+1D;.
What are the key properties of CID 157315541?
CID 157315541 has a molecular weight of 2211.13 g/mol, XLogP of 5.48, 15 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157315541 is sourced from PubChem (CID 157315541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).