CID 157193527

C87H144B4N16O42 — CID 157193527

About CID 157193527

CID 157193527 (PubChem CID 157193527) has the molecular formula C87H144B4N16O42 and a molecular weight of 2129.43 g/mol.

Molecular Properties

• Compound Name: CID 157193527
• PubChem CID: 157193527
• Molecular Formula: C87H144B4N16O42
• Molecular Weight: 2129.43 g/mol
• Exact Mass: 2129.00
• IUPAC Name: —
• SMILES: CC1C[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.CNC1C(O[C@H]2OC(CO)[C@@H](NC(=O)[C@@H](O)CN)[C@H](O)C2O)O[C@H]2CC(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]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.[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-;/m111./s1
• InChIKey: WJORLVPOPKXZON-YDCDBVQCSA-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 157193527?

The IUPAC name of CID 157193527 (CID 157193527) is not available.

What is the SMILES notation for CID 157193527?

The canonical SMILES for CID 157193527 is CC1C[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.CNC1C(O[C@H]2OC(CO)[C@@H](NC(=O)[C@@H](O)CN)[C@H](O)C2O)O[C@H]2CC(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]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.[B]B([B])[B].

What is the InChIKey of CID 157193527?

The InChIKey is WJORLVPOPKXZON-YDCDBVQCSA-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-;/m111./s1.

What are the key properties of CID 157193527?

CID 157193527 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 157193527 is sourced from PubChem (CID 157193527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).