CID 157195191

C75H130BN13NaO21P2 — CID 157195191

About CID 157195191

CID 157195191 (PubChem CID 157195191) has the molecular formula C75H130BN13NaO21P2 and a molecular weight of 1645.68 g/mol.

Molecular Properties

• Compound Name: CID 157195191
• PubChem CID: 157195191
• Molecular Formula: C75H130BN13NaO21P2
• Molecular Weight: 1645.68 g/mol
• Exact Mass: 1644.90
• IUPAC Name: —
• SMILES: CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)N.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)NC[C@H](C)C[C@](C)(OC)[C@@H](CC1=C(C)C(=O)OC(C)(C)O1)O[C@@H]1OC(C)CC(N(C)C)C1P=O.CO[C@@](C)(C[C@@H](C)C=O)[C@@H](CC1=C(C)C(=O)OC(C)(C)O1)O[C@@H]1OC(C)CC(N(C)C)C1P=O.[B].[C-]#N.[Na+]
• InChI: InChI=1S/C37H65N6O10P.C24H40NO8P.C13H25N5O3.CN.B.Na/c1-13-28(44)37(9)31(43(34(46)53-37)17-15-14-16-40-41-38)25(5)39-21-22(2)20-36(8,48-12)29(19-27-24(4)32(45)52-35(6,7)51-27)50-33-30(54-47)26(42(10)11)18-23(3)49-33;1-14(13-26)12-24(6,29-9)19(11-18-16(3)21(27)33-23(4,5)32-18)31-22-20(34-28)17(25(7)8)10-15(2)30-22;1-4-10(19)13(3)11(9(2)14)18(12(20)21-13)8-6-5-7-16-17-15;1-2;;/h22-23,25-26,28-31,33,39,44H,13-21H2,1-12H3;13-15,17,19-20,22H,10-12H2,1-9H3;9-11,19H,4-8,14H2,1-3H3;;;/q;;;-1;;+1/t22-,23?,25-,26?,28-,29-,30?,31-,33+,36+,37-;14-,15?,17?,19-,20?,22+,24+;9-,10-,11-,13-;;;/m111.../s1
• InChIKey: WERYLWKWVDKXBB-VVOUKORRSA-N
• XLogP: 8.12
• TPSA: 443.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.68
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157195191?

The IUPAC name of CID 157195191 (CID 157195191) is not available.

What is the SMILES notation for CID 157195191?

The canonical SMILES for CID 157195191 is CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)N.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)NC[C@H](C)C[C@](C)(OC)[C@@H](CC1=C(C)C(=O)OC(C)(C)O1)O[C@@H]1OC(C)CC(N(C)C)C1P=O.CO[C@@](C)(C[C@@H](C)C=O)[C@@H](CC1=C(C)C(=O)OC(C)(C)O1)O[C@@H]1OC(C)CC(N(C)C)C1P=O.[B].[C-]#N.[Na+].

What is the InChIKey of CID 157195191?

The InChIKey is WERYLWKWVDKXBB-VVOUKORRSA-N. The full InChI is InChI=1S/C37H65N6O10P.C24H40NO8P.C13H25N5O3.CN.B.Na/c1-13-28(44)37(9)31(43(34(46)53-37)17-15-14-16-40-41-38)25(5)39-21-22(2)20-36(8,48-12)29(19-27-24(4)32(45)52-35(6,7)51-27)50-33-30(54-47)26(42(10)11)18-23(3)49-33;1-14(13-26)12-24(6,29-9)19(11-18-16(3)21(27)33-23(4,5)32-18)31-22-20(34-28)17(25(7)8)10-15(2)30-22;1-4-10(19)13(3)11(9(2)14)18(12(20)21-13)8-6-5-7-16-17-15;1-2;;/h22-23,25-26,28-31,33,39,44H,13-21H2,1-12H3;13-15,17,19-20,22H,10-12H2,1-9H3;9-11,19H,4-8,14H2,1-3H3;;;/q;;;-1;;+1/t22-,23?,25-,26?,28-,29-,30?,31-,33+,36+,37-;14-,15?,17?,19-,20?,22+,24+;9-,10-,11-,13-;;;/m111.../s1.

What are the key properties of CID 157195191?

CID 157195191 has a molecular weight of 1645.68 g/mol, XLogP of 8.12, 40 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157195191 is sourced from PubChem (CID 157195191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).