CID 161063271

C131H189BN16O16S — CID 161063271

IUPAC—
SMILESC.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
InChIInChI=1S/C33H48N4O4.C24H31N3O2.C23H32N4.C15H19NO4.C15H19NO3.C9H12N2.C9H17NO3.CH3B.CH4S.CH4/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;1H4/t27?,28-;20?,21-;21?,22-;12-;13-;8-;;;;/m000000..../s1
InChIKeyPRIWZWWAHHXXLR-YQXLQXRYSA-N
MW2286.93 g/mol
LogP23.17
Rot. Bonds20

About CID 161063271

CID 161063271 (PubChem CID 161063271) has the molecular formula C131H189BN16O16S and a molecular weight of 2286.93 g/mol.

Molecular Properties

Compound NameCID 161063271
PubChem CID161063271
Molecular FormulaC131H189BN16O16S
Molecular Weight2286.93 g/mol
Exact Mass2285.43
IUPAC Name—
SMILESC.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
InChIInChI=1S/C33H48N4O4.C24H31N3O2.C23H32N4.C15H19NO4.C15H19NO3.C9H12N2.C9H17NO3.CH3B.CH4S.CH4/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;1H4/t27?,28-;20?,21-;21?,22-;12-;13-;8-;;;;/m000000..../s1
InChIKeyPRIWZWWAHHXXLR-YQXLQXRYSA-N
XLogP23.17
TPSA394.77 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002286.93
LogP ≤ 523.17
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 161063271?
The IUPAC name of CID 161063271 (CID 161063271) is not available.
What is the SMILES notation for CID 161063271?
The canonical SMILES for CID 161063271 is C.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 161063271?
The InChIKey is PRIWZWWAHHXXLR-YQXLQXRYSA-N. The full InChI is InChI=1S/C33H48N4O4.C24H31N3O2.C23H32N4.C15H19NO4.C15H19NO3.C9H12N2.C9H17NO3.CH3B.CH4S.CH4/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;1H4/t27?,28-;20?,21-;21?,22-;12-;13-;8-;;;;/m000000..../s1.
What are the key properties of CID 161063271?
CID 161063271 has a molecular weight of 2286.93 g/mol, XLogP of 23.17, 20 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161063271 is sourced from PubChem (CID 161063271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).