CID 158303290

C137H257B2N14NaO34P3S10+3 — CID 158303290

About CID 158303290

CID 158303290 (PubChem CID 158303290) has the molecular formula C137H257B2N14NaO34P3S10+3 and a molecular weight of 3102.83 g/mol.

Molecular Properties

• Compound Name: CID 158303290
• PubChem CID: 158303290
• Molecular Formula: C137H257B2N14NaO34P3S10+3
• Molecular Weight: 3102.83 g/mol
• Exact Mass: 3100.53
• IUPAC Name: —
• SMILES: C.C.C.C.C=C(C)C(=O)NCCC[N+](C)(C)CCCC.C=C(C)C(=O)OCCNC(=O)CCCCC1CCSS1.C=C(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C.[B].[B]=S.[C-]#[N+]C(C)(CCC(=O)O)C(C)(CC(C)(CC(C)(CS)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)OCCNC(=O)CCCCC(S)CCS)C(=O)NCCC[N+](C)(C)CCCC.[C-]#[N+]C(C)(CCC(=O)O)C(C)(CC(C)(CC(C)(CSC(=S)c1ccccc1)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)OCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCC.[H-].[Na+]
• InChI: InChI=1S/C51H84N5O12PS4.C44H82N5O12PS3.C14H23NO3S2.C13H26N2O.C11H22NO6P.4CH4.BS.B.Na.H/c1-12-13-29-56(10,11)30-19-27-54-45(60)50(4,51(5,52-6)26-24-43(58)59)38-48(2,46(61)65-32-28-53-42(57)23-18-17-22-41-25-36-72-73-41)37-49(3,39-71-44(70)40-20-15-14-16-21-40)47(62)66-34-35-68-69(63,64)67-33-31-55(7,8)9;1-12-13-24-49(10,11)25-16-22-47-38(53)43(4,44(5,45-6)21-19-37(51)52)33-41(2,39(54)58-27-23-46-36(50)18-15-14-17-35(65)20-31-63)32-42(3,34-64)40(55)59-29-30-61-62(56,57)60-28-26-48(7,8)9;1-11(2)14(17)18-9-8-15-13(16)6-4-3-5-12-7-10-19-20-12;1-6-7-10-15(4,5)11-8-9-14-13(16)12(2)3;1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5;;;;;1-2;;;/h14-16,20-21,41H,12-13,17-19,22-39H2,1-5,7-11H3,(H2-2,53,54,57,58,59,60,63,64);35H,12-34H2,1-5,7-11H3,(H5-2,46,47,50,51,52,53,56,57,63,64,65);12H,1,3-10H2,2H3,(H,15,16);2,6-11H2,1,3-5H3;1,6-9H2,2-5H3;4*1H4;;;;/q;;;;;;;;;;;+1;-1/p+3
• InChIKey: XFVGSPGHWCDFNV-UHFFFAOYSA-Q
• XLogP: 17.92
• TPSA: 591.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 42
• Rotatable Bonds: 100
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3102.83
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158303290?

The IUPAC name of CID 158303290 (CID 158303290) is not available.

What is the SMILES notation for CID 158303290?

The canonical SMILES for CID 158303290 is C.C.C.C.C=C(C)C(=O)NCCC[N+](C)(C)CCCC.C=C(C)C(=O)OCCNC(=O)CCCCC1CCSS1.C=C(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C.[B].[B]=S.[C-]#[N+]C(C)(CCC(=O)O)C(C)(CC(C)(CC(C)(CS)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)OCCNC(=O)CCCCC(S)CCS)C(=O)NCCC[N+](C)(C)CCCC.[C-]#[N+]C(C)(CCC(=O)O)C(C)(CC(C)(CC(C)(CSC(=S)c1ccccc1)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)OCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCC.[H-].[Na+].

What is the InChIKey of CID 158303290?

The InChIKey is XFVGSPGHWCDFNV-UHFFFAOYSA-Q. The full InChI is InChI=1S/C51H84N5O12PS4.C44H82N5O12PS3.C14H23NO3S2.C13H26N2O.C11H22NO6P.4CH4.BS.B.Na.H/c1-12-13-29-56(10,11)30-19-27-54-45(60)50(4,51(5,52-6)26-24-43(58)59)38-48(2,46(61)65-32-28-53-42(57)23-18-17-22-41-25-36-72-73-41)37-49(3,39-71-44(70)40-20-15-14-16-21-40)47(62)66-34-35-68-69(63,64)67-33-31-55(7,8)9;1-12-13-24-49(10,11)25-16-22-47-38(53)43(4,44(5,45-6)21-19-37(51)52)33-41(2,39(54)58-27-23-46-36(50)18-15-14-17-35(65)20-31-63)32-42(3,34-64)40(55)59-29-30-61-62(56,57)60-28-26-48(7,8)9;1-11(2)14(17)18-9-8-15-13(16)6-4-3-5-12-7-10-19-20-12;1-6-7-10-15(4,5)11-8-9-14-13(16)12(2)3;1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5;;;;;1-2;;;/h14-16,20-21,41H,12-13,17-19,22-39H2,1-5,7-11H3,(H2-2,53,54,57,58,59,60,63,64);35H,12-34H2,1-5,7-11H3,(H5-2,46,47,50,51,52,53,56,57,63,64,65);12H,1,3-10H2,2H3,(H,15,16);2,6-11H2,1,3-5H3;1,6-9H2,2-5H3;4*1H4;;;;/q;;;;;;;;;;;+1;-1/p+3.

What are the key properties of CID 158303290?

CID 158303290 has a molecular weight of 3102.83 g/mol, XLogP of 17.92, 100 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158303290 is sourced from PubChem (CID 158303290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).