CID 159352277

C117H171B2N19Na2O30 — CID 159352277

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CC(=O)C1.CCOC(=O)C[C@H](N)c1ccc(OC)nc1.CCOC(=O)C[C@H](NC1CN(C(=O)OC(C)(C)C)C1)c1ccc(C)nc1.CCOC(=O)C[C@H](NC1CN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)c1ccc(C)nc1.CCOC(=O)C[C@H](NC1CNC1)c1ccc(C)nc1.Cc1ccc([C@H](CC(=O)O)NC2CN(CCCc3ccc4c(n3)NCCC4)C2)cn1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+]
InChIInChI=1S/C30H43N5O4.C23H31N5O2.C19H29N3O4.C14H21N3O2.C11H16N2O3.C8H13NO3.2C4H6O4.2C2H3BO2.2Na/c1-6-38-27(36)17-26(23-12-11-21(2)31-18-23)32-25-19-34(20-25)15-8-10-24-14-13-22-9-7-16-35(28(22)33-24)29(37)39-30(3,4)5;1-16-6-7-18(13-25-16)21(12-22(29)30)26-20-14-28(15-20)11-3-5-19-9-8-17-4-2-10-24-23(17)27-19;1-6-25-17(23)9-16(14-8-7-13(2)20-10-14)21-15-11-22(12-15)18(24)26-19(3,4)5;1-3-19-14(18)6-13(17-12-8-15-9-12)11-5-4-10(2)16-7-11;1-3-16-11(14)6-9(12)8-4-5-10(15-2)13-7-8;1-8(2,3)12-7(11)9-4-6(10)5-9;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;;/h11-14,18,25-26,32H,6-10,15-17,19-20H2,1-5H3;6-9,13,20-21,26H,2-5,10-12,14-15H2,1H3,(H,24,27)(H,29,30);7-8,10,15-16,21H,6,9,11-12H2,1-5H3;4-5,7,12-13,15,17H,3,6,8-9H2,1-2H3;4-5,7,9H,3,6,12H2,1-2H3;4-5H2,1-3H3;2*1-2H3;2*1H3;;/q;;;;;;;;2*-1;2*+1/t26-;21-;16-;13-;9-;;;;;;;/m00000......./s1
InChIKeyQVINZVXAKVMQAT-UAXUBENUSA-N
MW2391.36 g/mol
LogP5.66
Rot. Bonds36

About CID 159352277

CID 159352277 (PubChem CID 159352277) has the molecular formula C117H171B2N19Na2O30 and a molecular weight of 2391.36 g/mol.

Molecular Properties

Compound NameCID 159352277
PubChem CID159352277
Molecular FormulaC117H171B2N19Na2O30
Molecular Weight2391.36 g/mol
Exact Mass2390.24
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CC(=O)C1.CCOC(=O)C[C@H](N)c1ccc(OC)nc1.CCOC(=O)C[C@H](NC1CN(C(=O)OC(C)(C)C)C1)c1ccc(C)nc1.CCOC(=O)C[C@H](NC1CN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)c1ccc(C)nc1.CCOC(=O)C[C@H](NC1CNC1)c1ccc(C)nc1.Cc1ccc([C@H](CC(=O)O)NC2CN(CCCc3ccc4c(n3)NCCC4)C2)cn1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+]
InChIInChI=1S/C30H43N5O4.C23H31N5O2.C19H29N3O4.C14H21N3O2.C11H16N2O3.C8H13NO3.2C4H6O4.2C2H3BO2.2Na/c1-6-38-27(36)17-26(23-12-11-21(2)31-18-23)32-25-19-34(20-25)15-8-10-24-14-13-22-9-7-16-35(28(22)33-24)29(37)39-30(3,4)5;1-16-6-7-18(13-25-16)21(12-22(29)30)26-20-14-28(15-20)11-3-5-19-9-8-17-4-2-10-24-23(17)27-19;1-6-25-17(23)9-16(14-8-7-13(2)20-10-14)21-15-11-22(12-15)18(24)26-19(3,4)5;1-3-19-14(18)6-13(17-12-8-15-9-12)11-5-4-10(2)16-7-11;1-3-16-11(14)6-9(12)8-4-5-10(15-2)13-7-8;1-8(2,3)12-7(11)9-4-6(10)5-9;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;;/h11-14,18,25-26,32H,6-10,15-17,19-20H2,1-5H3;6-9,13,20-21,26H,2-5,10-12,14-15H2,1H3,(H,24,27)(H,29,30);7-8,10,15-16,21H,6,9,11-12H2,1-5H3;4-5,7,12-13,15,17H,3,6,8-9H2,1-2H3;4-5,7,9H,3,6,12H2,1-2H3;4-5H2,1-3H3;2*1-2H3;2*1H3;;/q;;;;;;;;2*-1;2*+1/t26-;21-;16-;13-;9-;;;;;;;/m00000......./s1
InChIKeyQVINZVXAKVMQAT-UAXUBENUSA-N
XLogP5.66
TPSA610.13 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds36
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002391.36
LogP ≤ 55.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 159352277?
The IUPAC name of CID 159352277 (CID 159352277) is not available.
What is the SMILES notation for CID 159352277?
The canonical SMILES for CID 159352277 is CC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CC(=O)C1.CCOC(=O)C[C@H](N)c1ccc(OC)nc1.CCOC(=O)C[C@H](NC1CN(C(=O)OC(C)(C)C)C1)c1ccc(C)nc1.CCOC(=O)C[C@H](NC1CN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)c1ccc(C)nc1.CCOC(=O)C[C@H](NC1CNC1)c1ccc(C)nc1.Cc1ccc([C@H](CC(=O)O)NC2CN(CCCc3ccc4c(n3)NCCC4)C2)cn1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+].
What is the InChIKey of CID 159352277?
The InChIKey is QVINZVXAKVMQAT-UAXUBENUSA-N. The full InChI is InChI=1S/C30H43N5O4.C23H31N5O2.C19H29N3O4.C14H21N3O2.C11H16N2O3.C8H13NO3.2C4H6O4.2C2H3BO2.2Na/c1-6-38-27(36)17-26(23-12-11-21(2)31-18-23)32-25-19-34(20-25)15-8-10-24-14-13-22-9-7-16-35(28(22)33-24)29(37)39-30(3,4)5;1-16-6-7-18(13-25-16)21(12-22(29)30)26-20-14-28(15-20)11-3-5-19-9-8-17-4-2-10-24-23(17)27-19;1-6-25-17(23)9-16(14-8-7-13(2)20-10-14)21-15-11-22(12-15)18(24)26-19(3,4)5;1-3-19-14(18)6-13(17-12-8-15-9-12)11-5-4-10(2)16-7-11;1-3-16-11(14)6-9(12)8-4-5-10(15-2)13-7-8;1-8(2,3)12-7(11)9-4-6(10)5-9;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;;/h11-14,18,25-26,32H,6-10,15-17,19-20H2,1-5H3;6-9,13,20-21,26H,2-5,10-12,14-15H2,1H3,(H,24,27)(H,29,30);7-8,10,15-16,21H,6,9,11-12H2,1-5H3;4-5,7,12-13,15,17H,3,6,8-9H2,1-2H3;4-5,7,9H,3,6,12H2,1-2H3;4-5H2,1-3H3;2*1-2H3;2*1H3;;/q;;;;;;;;2*-1;2*+1/t26-;21-;16-;13-;9-;;;;;;;/m00000......./s1.
What are the key properties of CID 159352277?
CID 159352277 has a molecular weight of 2391.36 g/mol, XLogP of 5.66, 36 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159352277 is sourced from PubChem (CID 159352277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).