CID 159224788

C130H185BN16O16S — CID 159224788

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCCC1O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1CN[C@H]1CCCc2cccnc21.CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C=O.CC(C)(C)OC(=O)NCCCCN(CC1Cc2ccccc2CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21.CS.NCCCCN(CC1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21.N[C@H]1CCCc2cccnc21.[B]C
InChIInChI=1S/C33H48N4O4.C24H31N3O2.C23H32N4.C15H19NO4.C15H19NO3.C9H12N2.C9H17NO3.CH3B.CH4S/c1-32(2,3)40-30(38)35-18-9-10-20-36(28-17-11-15-24-16-12-19-34-29(24)28)23-27-21-25-13-7-8-14-26(25)22-37(27)31(39)41-33(4,5)6;1-24(2,3)29-23(28)27-16-19-9-5-4-8-18(19)14-20(27)15-26-21-12-6-10-17-11-7-13-25-22(17)21;24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21;1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18;1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;10-8-5-1-3-7-4-2-6-11-9(7)8;1-9(2,3)13-8(12)10-6-4-5-7(10)11;2*1-2/h7-8,12-14,16,19,27-28H,9-11,15,17-18,20-23H2,1-6H3,(H,35,38);4-5,7-9,11,13,20-21,26H,6,10,12,14-16H2,1-3H3;1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2;4-7,12H,8-9H2,1-3H3,(H,17,18);4-7,10,13H,8-9H2,1-3H3;2,4,6,8H,1,3,5,10H2;7,11H,4-6H2,1-3H3;1H3;2H,1H3/t27?,28-;20?,21-;21?,22-;12-;13-;8-;;;/m000000.../s1
InChIKeyIQORULNROKQSRH-HXQDTUKXSA-N
MW2270.88 g/mol
LogP22.54
Rot. Bonds20

About CID 159224788

CID 159224788 (PubChem CID 159224788) has the molecular formula C130H185BN16O16S and a molecular weight of 2270.88 g/mol.

Molecular Properties

Compound NameCID 159224788
PubChem CID159224788
Molecular FormulaC130H185BN16O16S
Molecular Weight2270.88 g/mol
Exact Mass2269.40
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCCC1O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1CN[C@H]1CCCc2cccnc21.CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C=O.CC(C)(C)OC(=O)NCCCCN(CC1Cc2ccccc2CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21.CS.NCCCCN(CC1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21.N[C@H]1CCCc2cccnc21.[B]C
InChIInChI=1S/C33H48N4O4.C24H31N3O2.C23H32N4.C15H19NO4.C15H19NO3.C9H12N2.C9H17NO3.CH3B.CH4S/c1-32(2,3)40-30(38)35-18-9-10-20-36(28-17-11-15-24-16-12-19-34-29(24)28)23-27-21-25-13-7-8-14-26(25)22-37(27)31(39)41-33(4,5)6;1-24(2,3)29-23(28)27-16-19-9-5-4-8-18(19)14-20(27)15-26-21-12-6-10-17-11-7-13-25-22(17)21;24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21;1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18;1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;10-8-5-1-3-7-4-2-6-11-9(7)8;1-9(2,3)13-8(12)10-6-4-5-7(10)11;2*1-2/h7-8,12-14,16,19,27-28H,9-11,15,17-18,20-23H2,1-6H3,(H,35,38);4-5,7-9,11,13,20-21,26H,6,10,12,14-16H2,1-3H3;1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2;4-7,12H,8-9H2,1-3H3,(H,17,18);4-7,10,13H,8-9H2,1-3H3;2,4,6,8H,1,3,5,10H2;7,11H,4-6H2,1-3H3;1H3;2H,1H3/t27?,28-;20?,21-;21?,22-;12-;13-;8-;;;/m000000.../s1
InChIKeyIQORULNROKQSRH-HXQDTUKXSA-N
XLogP22.54
TPSA394.77 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002270.88
LogP ≤ 522.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159224788?
The IUPAC name of CID 159224788 (CID 159224788) is not available.
What is the SMILES notation for CID 159224788?
The canonical SMILES for CID 159224788 is CC(C)(C)OC(=O)N1CCCC1O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1CN[C@H]1CCCc2cccnc21.CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C=O.CC(C)(C)OC(=O)NCCCCN(CC1Cc2ccccc2CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21.CS.NCCCCN(CC1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21.N[C@H]1CCCc2cccnc21.[B]C.
What is the InChIKey of CID 159224788?
The InChIKey is IQORULNROKQSRH-HXQDTUKXSA-N. The full InChI is InChI=1S/C33H48N4O4.C24H31N3O2.C23H32N4.C15H19NO4.C15H19NO3.C9H12N2.C9H17NO3.CH3B.CH4S/c1-32(2,3)40-30(38)35-18-9-10-20-36(28-17-11-15-24-16-12-19-34-29(24)28)23-27-21-25-13-7-8-14-26(25)22-37(27)31(39)41-33(4,5)6;1-24(2,3)29-23(28)27-16-19-9-5-4-8-18(19)14-20(27)15-26-21-12-6-10-17-11-7-13-25-22(17)21;24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21;1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18;1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;10-8-5-1-3-7-4-2-6-11-9(7)8;1-9(2,3)13-8(12)10-6-4-5-7(10)11;2*1-2/h7-8,12-14,16,19,27-28H,9-11,15,17-18,20-23H2,1-6H3,(H,35,38);4-5,7-9,11,13,20-21,26H,6,10,12,14-16H2,1-3H3;1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2;4-7,12H,8-9H2,1-3H3,(H,17,18);4-7,10,13H,8-9H2,1-3H3;2,4,6,8H,1,3,5,10H2;7,11H,4-6H2,1-3H3;1H3;2H,1H3/t27?,28-;20?,21-;21?,22-;12-;13-;8-;;;/m000000.../s1.
What are the key properties of CID 159224788?
CID 159224788 has a molecular weight of 2270.88 g/mol, XLogP of 22.54, 20 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159224788 is sourced from PubChem (CID 159224788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).