CID 159756362

C80H98BLiN15O14 — CID 159756362

IUPAC—
SMILESC1CCOC1.COc1ccc(Oc2nc(-c3cncc(C=O)c3)ncc2NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.COc1ccc(Oc2nc(-c3cncc(CO)c3)ncc2NC[C@@H]2CCCN2)cc1.COc1ccc(Oc2nc(-c3cncc(CO)c3)ncc2NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.[B].[H-].[Li+]
InChIInChI=1S/C27H33N5O5.C27H31N5O5.C22H25N5O3.C4H8O.B.Li.H/c2*1-27(2,3)37-26(34)32-11-5-6-20(32)15-29-23-16-30-24(19-12-18(17-33)13-28-14-19)31-25(23)36-22-9-7-21(35-4)8-10-22;1-29-18-4-6-19(7-5-18)30-22-20(25-12-17-3-2-8-24-17)13-26-21(27-22)16-9-15(14-28)10-23-11-16;1-2-4-5-3-1;;;/h7-10,12-14,16,20,29,33H,5-6,11,15,17H2,1-4H3;7-10,12-14,16-17,20,29H,5-6,11,15H2,1-4H3;4-7,9-11,13,17,24-25,28H,2-3,8,12,14H2,1H3;1-4H2;;;/q;;;;;+1;-1/t2*20-;17-;;;;/m000..../s1
InChIKeyLUNMVDGWEGRMDJ-OZAYOXNJSA-N
MW1511.51 g/mol
LogP10.13
Rot. Bonds24

About CID 159756362

CID 159756362 (PubChem CID 159756362) has the molecular formula C80H98BLiN15O14 and a molecular weight of 1511.51 g/mol.

Molecular Properties

Compound NameCID 159756362
PubChem CID159756362
Molecular FormulaC80H98BLiN15O14
Molecular Weight1511.51 g/mol
Exact Mass1510.77
IUPAC Name—
SMILESC1CCOC1.COc1ccc(Oc2nc(-c3cncc(C=O)c3)ncc2NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.COc1ccc(Oc2nc(-c3cncc(CO)c3)ncc2NC[C@@H]2CCCN2)cc1.COc1ccc(Oc2nc(-c3cncc(CO)c3)ncc2NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.[B].[H-].[Li+]
InChIInChI=1S/C27H33N5O5.C27H31N5O5.C22H25N5O3.C4H8O.B.Li.H/c2*1-27(2,3)37-26(34)32-11-5-6-20(32)15-29-23-16-30-24(19-12-18(17-33)13-28-14-19)31-25(23)36-22-9-7-21(35-4)8-10-22;1-29-18-4-6-19(7-5-18)30-22-20(25-12-17-3-2-8-24-17)13-26-21(27-22)16-9-15(14-28)10-23-11-16;1-2-4-5-3-1;;;/h7-10,12-14,16,20,29,33H,5-6,11,15,17H2,1-4H3;7-10,12-14,16-17,20,29H,5-6,11,15H2,1-4H3;4-7,9-11,13,17,24-25,28H,2-3,8,12,14H2,1H3;1-4H2;;;/q;;;;;+1;-1/t2*20-;17-;;;;/m000..../s1
InChIKeyLUNMVDGWEGRMDJ-OZAYOXNJSA-N
XLogP10.13
TPSA345.35 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001511.51
LogP ≤ 510.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159756362?
The IUPAC name of CID 159756362 (CID 159756362) is not available.
What is the SMILES notation for CID 159756362?
The canonical SMILES for CID 159756362 is C1CCOC1.COc1ccc(Oc2nc(-c3cncc(C=O)c3)ncc2NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.COc1ccc(Oc2nc(-c3cncc(CO)c3)ncc2NC[C@@H]2CCCN2)cc1.COc1ccc(Oc2nc(-c3cncc(CO)c3)ncc2NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.[B].[H-].[Li+].
What is the InChIKey of CID 159756362?
The InChIKey is LUNMVDGWEGRMDJ-OZAYOXNJSA-N. The full InChI is InChI=1S/C27H33N5O5.C27H31N5O5.C22H25N5O3.C4H8O.B.Li.H/c2*1-27(2,3)37-26(34)32-11-5-6-20(32)15-29-23-16-30-24(19-12-18(17-33)13-28-14-19)31-25(23)36-22-9-7-21(35-4)8-10-22;1-29-18-4-6-19(7-5-18)30-22-20(25-12-17-3-2-8-24-17)13-26-21(27-22)16-9-15(14-28)10-23-11-16;1-2-4-5-3-1;;;/h7-10,12-14,16,20,29,33H,5-6,11,15,17H2,1-4H3;7-10,12-14,16-17,20,29H,5-6,11,15H2,1-4H3;4-7,9-11,13,17,24-25,28H,2-3,8,12,14H2,1H3;1-4H2;;;/q;;;;;+1;-1/t2*20-;17-;;;;/m000..../s1.
What are the key properties of CID 159756362?
CID 159756362 has a molecular weight of 1511.51 g/mol, XLogP of 10.13, 24 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159756362 is sourced from PubChem (CID 159756362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).