CID 158048537

C39H50BN7NaO10S — CID 158048537

IUPAC—
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CNC4CCC(O)CC4)ccc32)c1.CC(=O)OOC(C)=O.NC1CCC(O)CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C27H28N6O3S.C6H13NO.C4H6O4.C2H3BO2.Na/c1-2-25(35)30-19-4-3-5-20(15-19)33-23-11-6-17(16-28-18-7-9-21(34)10-8-18)14-22(23)31-27(33)32-26(36)24-12-13-29-37-24;7-5-1-3-6(8)4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;/h2-6,11-15,18,21,28,34H,1,7-10,16H2,(H,30,35)(H,31,32,36);5-6,8H,1-4,7H2;1-2H3;1H3;/q;;;-1;+1
InChIKeyKORUODJJNXQKQX-UHFFFAOYSA-N
MW842.74 g/mol
LogP1.17
Rot. Bonds8

About CID 158048537

CID 158048537 (PubChem CID 158048537) has the molecular formula C39H50BN7NaO10S and a molecular weight of 842.74 g/mol.

Molecular Properties

Compound NameCID 158048537
PubChem CID158048537
Molecular FormulaC39H50BN7NaO10S
Molecular Weight842.74 g/mol
Exact Mass842.33
IUPAC Name—
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CNC4CCC(O)CC4)ccc32)c1.CC(=O)OOC(C)=O.NC1CCC(O)CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C27H28N6O3S.C6H13NO.C4H6O4.C2H3BO2.Na/c1-2-25(35)30-19-4-3-5-20(15-19)33-23-11-6-17(16-28-18-7-9-21(34)10-8-18)14-22(23)31-27(33)32-26(36)24-12-13-29-37-24;7-5-1-3-6(8)4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;/h2-6,11-15,18,21,28,34H,1,7-10,16H2,(H,30,35)(H,31,32,36);5-6,8H,1-4,7H2;1-2H3;1H3;/q;;;-1;+1
InChIKeyKORUODJJNXQKQX-UHFFFAOYSA-N
XLogP1.17
TPSA246.32 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.74
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 158048537?
The IUPAC name of CID 158048537 (CID 158048537) is not available.
What is the SMILES notation for CID 158048537?
The canonical SMILES for CID 158048537 is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CNC4CCC(O)CC4)ccc32)c1.CC(=O)OOC(C)=O.NC1CCC(O)CC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 158048537?
The InChIKey is KORUODJJNXQKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S.C6H13NO.C4H6O4.C2H3BO2.Na/c1-2-25(35)30-19-4-3-5-20(15-19)33-23-11-6-17(16-28-18-7-9-21(34)10-8-18)14-22(23)31-27(33)32-26(36)24-12-13-29-37-24;7-5-1-3-6(8)4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;/h2-6,11-15,18,21,28,34H,1,7-10,16H2,(H,30,35)(H,31,32,36);5-6,8H,1-4,7H2;1-2H3;1H3;/q;;;-1;+1.
What are the key properties of CID 158048537?
CID 158048537 has a molecular weight of 842.74 g/mol, XLogP of 1.17, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158048537 is sourced from PubChem (CID 158048537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).