CID 157291023

C83H118BN23O16 — CID 157291023

IUPAC—
SMILESCNc1cc(Nc2cccnc2OC)nc2c(C(=O)NCCC3CCCO3)cnn12.COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)NCCC3CCCO3)c2n1.COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)O)c2n1.N#CCC1CCCO1.NCCC1CCCO1.NCCC1CCCO1.[B]C
InChIInChI=1S/C25H33N7O5.C20H25N7O3.C19H22N6O5.2C6H13NO.C6H9NO.CH3B/c1-25(2,3)37-24(34)31(4)20-14-19(29-18-9-6-11-27-23(18)35-5)30-21-17(15-28-32(20)21)22(33)26-12-10-16-8-7-13-36-16;1-21-17-11-16(25-15-6-3-8-23-20(15)29-2)26-18-14(12-24-27(17)18)19(28)22-9-7-13-5-4-10-30-13;1-19(2,3)30-18(28)24(4)14-9-13(22-12-7-6-8-20-16(12)29-5)23-15-11(17(26)27)10-21-25(14)15;3*7-4-3-6-2-1-5-8-6;1-2/h6,9,11,14-16H,7-8,10,12-13H2,1-5H3,(H,26,33)(H,29,30);3,6,8,11-13,21H,4-5,7,9-10H2,1-2H3,(H,22,28)(H,25,26);6-10H,1-5H3,(H,22,23)(H,26,27);2*6H,1-5,7H2;6H,1-3,5H2;1H3
InChIKeySYSFOGSTKXNVAG-UHFFFAOYSA-N
MW1704.81 g/mol
LogP11.02
Rot. Bonds26

About CID 157291023

CID 157291023 (PubChem CID 157291023) has the molecular formula C83H118BN23O16 and a molecular weight of 1704.81 g/mol.

Molecular Properties

Compound NameCID 157291023
PubChem CID157291023
Molecular FormulaC83H118BN23O16
Molecular Weight1704.81 g/mol
Exact Mass1703.92
IUPAC Name—
SMILESCNc1cc(Nc2cccnc2OC)nc2c(C(=O)NCCC3CCCO3)cnn12.COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)NCCC3CCCO3)c2n1.COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)O)c2n1.N#CCC1CCCO1.NCCC1CCCO1.NCCC1CCCO1.[B]C
InChIInChI=1S/C25H33N7O5.C20H25N7O3.C19H22N6O5.2C6H13NO.C6H9NO.CH3B/c1-25(2,3)37-24(34)31(4)20-14-19(29-18-9-6-11-27-23(18)35-5)30-21-17(15-28-32(20)21)22(33)26-12-10-16-8-7-13-36-16;1-21-17-11-16(25-15-6-3-8-23-20(15)29-2)26-18-14(12-24-27(17)18)19(28)22-9-7-13-5-4-10-30-13;1-19(2,3)30-18(28)24(4)14-9-13(22-12-7-6-8-20-16(12)29-5)23-15-11(17(26)27)10-21-25(14)15;3*7-4-3-6-2-1-5-8-6;1-2/h6,9,11,14-16H,7-8,10,12-13H2,1-5H3,(H,26,33)(H,29,30);3,6,8,11-13,21H,4-5,7,9-10H2,1-2H3,(H,22,28)(H,25,26);6-10H,1-5H3,(H,22,23)(H,26,27);2*6H,1-5,7H2;6H,1-3,5H2;1H3
InChIKeySYSFOGSTKXNVAG-UHFFFAOYSA-N
XLogP11.02
TPSA481.61 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001704.81
LogP ≤ 511.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157291023?
The IUPAC name of CID 157291023 (CID 157291023) is not available.
What is the SMILES notation for CID 157291023?
The canonical SMILES for CID 157291023 is CNc1cc(Nc2cccnc2OC)nc2c(C(=O)NCCC3CCCO3)cnn12.COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)NCCC3CCCO3)c2n1.COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)O)c2n1.N#CCC1CCCO1.NCCC1CCCO1.NCCC1CCCO1.[B]C.
What is the InChIKey of CID 157291023?
The InChIKey is SYSFOGSTKXNVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5.C20H25N7O3.C19H22N6O5.2C6H13NO.C6H9NO.CH3B/c1-25(2,3)37-24(34)31(4)20-14-19(29-18-9-6-11-27-23(18)35-5)30-21-17(15-28-32(20)21)22(33)26-12-10-16-8-7-13-36-16;1-21-17-11-16(25-15-6-3-8-23-20(15)29-2)26-18-14(12-24-27(17)18)19(28)22-9-7-13-5-4-10-30-13;1-19(2,3)30-18(28)24(4)14-9-13(22-12-7-6-8-20-16(12)29-5)23-15-11(17(26)27)10-21-25(14)15;3*7-4-3-6-2-1-5-8-6;1-2/h6,9,11,14-16H,7-8,10,12-13H2,1-5H3,(H,26,33)(H,29,30);3,6,8,11-13,21H,4-5,7,9-10H2,1-2H3,(H,22,28)(H,25,26);6-10H,1-5H3,(H,22,23)(H,26,27);2*6H,1-5,7H2;6H,1-3,5H2;1H3.
What are the key properties of CID 157291023?
CID 157291023 has a molecular weight of 1704.81 g/mol, XLogP of 11.02, 26 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157291023 is sourced from PubChem (CID 157291023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).