CID 159361246

C122H181B2N19Na2O31 — CID 159361246

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CC(=O)C1.CCOC(=O)CCN.CCOC(=O)CCN(Cc1ccc(C)nc1)C1CN(C(=O)OC(C)(C)C)C1.CCOC(=O)CCN(Cc1ccc(C)nc1)C1CN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1.CCOC(=O)CCN(Cc1ccc(C)nc1)C1CNC1.COc1ccc(C=O)cn1.Cc1ccc(CN(CCC(=O)O)C2CN(CCCc3ccc4c(n3)NCCC4)C2)cn1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+]
InChIInChI=1S/C31H45N5O4.C24H33N5O2.C20H31N3O4.C15H23N3O2.C8H13NO3.C7H7NO2.C5H11NO2.2C4H6O4.2C2H3BO2.2Na/c1-6-39-28(37)15-18-35(20-24-12-11-23(2)32-19-24)27-21-34(22-27)16-8-10-26-14-13-25-9-7-17-36(29(25)33-26)30(38)40-31(3,4)5;1-18-6-7-19(14-26-18)15-29(13-10-23(30)31)22-16-28(17-22)12-3-5-21-9-8-20-4-2-11-25-24(20)27-21;1-6-26-18(24)9-10-22(12-16-8-7-15(2)21-11-16)17-13-23(14-17)19(25)27-20(3,4)5;1-3-20-15(19)6-7-18(14-9-16-10-14)11-13-5-4-12(2)17-8-13;1-8(2,3)12-7(11)9-4-6(10)5-9;1-10-7-3-2-6(5-9)4-8-7;1-2-8-5(7)3-4-6;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;;/h11-14,19,27H,6-10,15-18,20-22H2,1-5H3;6-9,14,22H,2-5,10-13,15-17H2,1H3,(H,25,27)(H,30,31);7-8,11,17H,6,9-10,12-14H2,1-5H3;4-5,8,14,16H,3,6-7,9-11H2,1-2H3;4-5H2,1-3H3;2-5H,1H3;2-4,6H2,1H3;2*1-2H3;2*1H3;;/q;;;;;;;;;2*-1;2*+1
InChIKeyWSSYCDLEENWLMW-UHFFFAOYSA-N
MW2477.50 g/mol
LogP6.10
Rot. Bonds40

About CID 159361246

CID 159361246 (PubChem CID 159361246) has the molecular formula C122H181B2N19Na2O31 and a molecular weight of 2477.50 g/mol.

Molecular Properties

Compound NameCID 159361246
PubChem CID159361246
Molecular FormulaC122H181B2N19Na2O31
Molecular Weight2477.50 g/mol
Exact Mass2476.32
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CC(=O)C1.CCOC(=O)CCN.CCOC(=O)CCN(Cc1ccc(C)nc1)C1CN(C(=O)OC(C)(C)C)C1.CCOC(=O)CCN(Cc1ccc(C)nc1)C1CN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1.CCOC(=O)CCN(Cc1ccc(C)nc1)C1CNC1.COc1ccc(C=O)cn1.Cc1ccc(CN(CCC(=O)O)C2CN(CCCc3ccc4c(n3)NCCC4)C2)cn1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+]
InChIInChI=1S/C31H45N5O4.C24H33N5O2.C20H31N3O4.C15H23N3O2.C8H13NO3.C7H7NO2.C5H11NO2.2C4H6O4.2C2H3BO2.2Na/c1-6-39-28(37)15-18-35(20-24-12-11-23(2)32-19-24)27-21-34(22-27)16-8-10-26-14-13-25-9-7-17-36(29(25)33-26)30(38)40-31(3,4)5;1-18-6-7-19(14-26-18)15-29(13-10-23(30)31)22-16-28(17-22)12-3-5-21-9-8-20-4-2-11-25-24(20)27-21;1-6-26-18(24)9-10-22(12-16-8-7-15(2)21-11-16)17-13-23(14-17)19(25)27-20(3,4)5;1-3-20-15(19)6-7-18(14-9-16-10-14)11-13-5-4-12(2)17-8-13;1-8(2,3)12-7(11)9-4-6(10)5-9;1-10-7-3-2-6(5-9)4-8-7;1-2-8-5(7)3-4-6;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;;/h11-14,19,27H,6-10,15-18,20-22H2,1-5H3;6-9,14,22H,2-5,10-13,15-17H2,1H3,(H,25,27)(H,30,31);7-8,11,17H,6,9-10,12-14H2,1-5H3;4-5,8,14,16H,3,6-7,9-11H2,1-2H3;4-5H2,1-3H3;2-5H,1H3;2-4,6H2,1H3;2*1-2H3;2*1H3;;/q;;;;;;;;;2*-1;2*+1
InChIKeyWSSYCDLEENWLMW-UHFFFAOYSA-N
XLogP6.10
TPSA592.04 Ų
H-Bond Donors4
H-Bond Acceptors46
Rotatable Bonds40
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002477.50
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 159361246?
The IUPAC name of CID 159361246 (CID 159361246) is not available.
What is the SMILES notation for CID 159361246?
The canonical SMILES for CID 159361246 is CC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CC(=O)C1.CCOC(=O)CCN.CCOC(=O)CCN(Cc1ccc(C)nc1)C1CN(C(=O)OC(C)(C)C)C1.CCOC(=O)CCN(Cc1ccc(C)nc1)C1CN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1.CCOC(=O)CCN(Cc1ccc(C)nc1)C1CNC1.COc1ccc(C=O)cn1.Cc1ccc(CN(CCC(=O)O)C2CN(CCCc3ccc4c(n3)NCCC4)C2)cn1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+].
What is the InChIKey of CID 159361246?
The InChIKey is WSSYCDLEENWLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O4.C24H33N5O2.C20H31N3O4.C15H23N3O2.C8H13NO3.C7H7NO2.C5H11NO2.2C4H6O4.2C2H3BO2.2Na/c1-6-39-28(37)15-18-35(20-24-12-11-23(2)32-19-24)27-21-34(22-27)16-8-10-26-14-13-25-9-7-17-36(29(25)33-26)30(38)40-31(3,4)5;1-18-6-7-19(14-26-18)15-29(13-10-23(30)31)22-16-28(17-22)12-3-5-21-9-8-20-4-2-11-25-24(20)27-21;1-6-26-18(24)9-10-22(12-16-8-7-15(2)21-11-16)17-13-23(14-17)19(25)27-20(3,4)5;1-3-20-15(19)6-7-18(14-9-16-10-14)11-13-5-4-12(2)17-8-13;1-8(2,3)12-7(11)9-4-6(10)5-9;1-10-7-3-2-6(5-9)4-8-7;1-2-8-5(7)3-4-6;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;;/h11-14,19,27H,6-10,15-18,20-22H2,1-5H3;6-9,14,22H,2-5,10-13,15-17H2,1H3,(H,25,27)(H,30,31);7-8,11,17H,6,9-10,12-14H2,1-5H3;4-5,8,14,16H,3,6-7,9-11H2,1-2H3;4-5H2,1-3H3;2-5H,1H3;2-4,6H2,1H3;2*1-2H3;2*1H3;;/q;;;;;;;;;2*-1;2*+1.
What are the key properties of CID 159361246?
CID 159361246 has a molecular weight of 2477.50 g/mol, XLogP of 6.10, 40 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159361246 is sourced from PubChem (CID 159361246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).