CID 157193528

C87H144B4N16O42 — CID 157193528

About CID 157193528

CID 157193528 (PubChem CID 157193528) has the molecular formula C87H144B4N16O42 and a molecular weight of 2129.43 g/mol.

Molecular Properties

• Compound Name: CID 157193528
• PubChem CID: 157193528
• Molecular Formula: C87H144B4N16O42
• Molecular Weight: 2129.43 g/mol
• Exact Mass: 2129.00
• IUPAC Name: —
• SMILES: CNC1C(O[C@H]2OC(CO)[C@@H](NC(=O)[C@@H](O)CN)[C@H](O)C2O)O[C@H]2C[C@H](N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.CNC1C(O[C@H]2OC(CO)[C@@H](NC(=O)[C@H](O)CN)[C@H](O)C2O)O[C@H]2C[C@H](N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.C[C@H]1C[C@@H]2OC(O[C@H]3OC(CO)[C@@H](N)[C@H](O)C3O)C3C(OC(=O)N3C)C2O[C@@H]1O[C@@H]1C(NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C(O)[C@H]1O.[B]B([B])[B]
• InChI: InChI=1S/C39H52N4O16.2C24H46N6O13.B4/c1-18-13-23-32(33-26(43(2)39(51)58-33)35(54-23)59-36-30(48)28(46)25(40)24(15-44)55-36)57-34(18)56-31-22(42-38(50)53-17-20-11-7-4-8-12-20)14-21(27(45)29(31)47)41-37(49)52-16-19-9-5-3-6-10-19;2*1-29-13-16(35)20-10(3-8(28)22(42-20)41-19-7(27)2-6(26)14(33)17(19)36)39-23(13)43-24-18(37)15(34)12(11(5-31)40-24)30-21(38)9(32)4-25;1-4(2)3/h3-12,18,21-36,44-48H,13-17,40H2,1-2H3,(H,41,49)(H,42,50);2*6-20,22-24,29,31-37H,2-5,25-28H2,1H3,(H,30,38);/t18-,21+,22?,23-,24?,25+,26?,27?,28-,29+,30?,31+,32?,33?,34-,35?,36+;6-,7?,8+,9+,10+,11?,12-,13?,14?,15+,16?,17-,18?,19-,20?,22+,23?,24-;6-,7?,8+,9-,10+,11?,12-,13?,14?,15+,16?,17-,18?,19-,20?,22+,23?,24-;/m011./s1
• InChIKey: WJORLVPOPKXZON-YNONCQQLSA-N
• XLogP: -19.30
• TPSA: 945.46 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 53
• Rotatable Bonds: 29
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2129.43
LogP ≤ 5	-19.30
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157193528?

The IUPAC name of CID 157193528 (CID 157193528) is not available.

What is the SMILES notation for CID 157193528?

The canonical SMILES for CID 157193528 is CNC1C(O[C@H]2OC(CO)[C@@H](NC(=O)[C@@H](O)CN)[C@H](O)C2O)O[C@H]2C[C@H](N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.CNC1C(O[C@H]2OC(CO)[C@@H](NC(=O)[C@H](O)CN)[C@H](O)C2O)O[C@H]2C[C@H](N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.C[C@H]1C[C@@H]2OC(O[C@H]3OC(CO)[C@@H](N)[C@H](O)C3O)C3C(OC(=O)N3C)C2O[C@@H]1O[C@@H]1C(NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C(O)[C@H]1O.[B]B([B])[B].

What is the InChIKey of CID 157193528?

The InChIKey is WJORLVPOPKXZON-YNONCQQLSA-N. The full InChI is InChI=1S/C39H52N4O16.2C24H46N6O13.B4/c1-18-13-23-32(33-26(43(2)39(51)58-33)35(54-23)59-36-30(48)28(46)25(40)24(15-44)55-36)57-34(18)56-31-22(42-38(50)53-17-20-11-7-4-8-12-20)14-21(27(45)29(31)47)41-37(49)52-16-19-9-5-3-6-10-19;2*1-29-13-16(35)20-10(3-8(28)22(42-20)41-19-7(27)2-6(26)14(33)17(19)36)39-23(13)43-24-18(37)15(34)12(11(5-31)40-24)30-21(38)9(32)4-25;1-4(2)3/h3-12,18,21-36,44-48H,13-17,40H2,1-2H3,(H,41,49)(H,42,50);2*6-20,22-24,29,31-37H,2-5,25-28H2,1H3,(H,30,38);/t18-,21+,22?,23-,24?,25+,26?,27?,28-,29+,30?,31+,32?,33?,34-,35?,36+;6-,7?,8+,9+,10+,11?,12-,13?,14?,15+,16?,17-,18?,19-,20?,22+,23?,24-;6-,7?,8+,9-,10+,11?,12-,13?,14?,15+,16?,17-,18?,19-,20?,22+,23?,24-;/m011./s1.

What are the key properties of CID 157193528?

CID 157193528 has a molecular weight of 2129.43 g/mol, XLogP of -19.30, 29 rotatable bonds, 34 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157193528 is sourced from PubChem (CID 157193528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).