CID 157286482

C102H154B3ClF6KN25NaO25S6 — CID 157286482

IUPAC—
SMILESC=O.CC(=O)OOC(C)=O.CN(C(=O)OC(C)(C)C)C1CNC1.CN(C(=O)OC(C)(C)C)C1C[NH+](CB(F)F)C1.CNC1CN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)C1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CC(N(C)C(=O)OC(C)(C)C)C4)c(C)sc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CC(N(C)C)C4)c(C)sc23)cc1NS(C)(=O)=O.FB(F)CCl.[B-]OC(C)=O.[F-].[F-].[K+].[Na+]
InChIInChI=1S/C28H39N7O6S2.C24H33N7O4S2.C23H31N7O4S2.C10H19BF2N2O2.C9H18N2O2.C4H6O4.C2H3BO2.CH2BClF2.CH2O.2FH.K.Na/c1-17-20(16-34-14-19(15-34)33(5)27(36)41-28(2,3)4)23-24(42-17)22(30-26(31-23)35-8-10-40-11-9-35)18-12-21(32-43(7,37)38)25(39-6)29-13-18;1-15-18(14-30-12-17(13-30)29(2)3)21-22(36-15)20(26-24(27-21)31-6-8-35-9-7-31)16-10-19(28-37(5,32)33)23(34-4)25-11-16;1-14-17(13-29-11-16(12-29)24-2)20-21(35-14)19(26-23(27-20)30-5-7-34-8-6-30)15-9-18(28-36(4,31)32)22(33-3)25-10-15;1-10(2,3)17-9(16)14(4)8-5-15(6-8)7-11(12)13;1-9(2,3)13-8(12)11(4)7-5-10-6-7;1-3(5)7-8-4(2)6;1-2(4)5-3;3-1-2(4)5;1-2;;;;/h12-13,19,32H,8-11,14-16H2,1-7H3;10-11,17,28H,6-9,12-14H2,1-5H3;9-10,16,24,28H,5-8,11-13H2,1-4H3;8H,5-7H2,1-4H3;7,10H,5-6H2,1-4H3;1-2H3;1H3;1H2;1H2;2*1H;;/q;;;;;;-1;;;;;2*+1/p-1
InChIKeyYADNXBLLHIXVBQ-UHFFFAOYSA-M
MW2566.87 g/mol
LogP-3.37
Rot. Bonds29

About CID 157286482

CID 157286482 (PubChem CID 157286482) has the molecular formula C102H154B3ClF6KN25NaO25S6 and a molecular weight of 2566.87 g/mol.

Molecular Properties

Compound NameCID 157286482
PubChem CID157286482
Molecular FormulaC102H154B3ClF6KN25NaO25S6
Molecular Weight2566.87 g/mol
Exact Mass2564.93
IUPAC Name—
SMILESC=O.CC(=O)OOC(C)=O.CN(C(=O)OC(C)(C)C)C1CNC1.CN(C(=O)OC(C)(C)C)C1C[NH+](CB(F)F)C1.CNC1CN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)C1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CC(N(C)C(=O)OC(C)(C)C)C4)c(C)sc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CC(N(C)C)C4)c(C)sc23)cc1NS(C)(=O)=O.FB(F)CCl.[B-]OC(C)=O.[F-].[F-].[K+].[Na+]
InChIInChI=1S/C28H39N7O6S2.C24H33N7O4S2.C23H31N7O4S2.C10H19BF2N2O2.C9H18N2O2.C4H6O4.C2H3BO2.CH2BClF2.CH2O.2FH.K.Na/c1-17-20(16-34-14-19(15-34)33(5)27(36)41-28(2,3)4)23-24(42-17)22(30-26(31-23)35-8-10-40-11-9-35)18-12-21(32-43(7,37)38)25(39-6)29-13-18;1-15-18(14-30-12-17(13-30)29(2)3)21-22(36-15)20(26-24(27-21)31-6-8-35-9-7-31)16-10-19(28-37(5,32)33)23(34-4)25-11-16;1-14-17(13-29-11-16(12-29)24-2)20-21(35-14)19(26-23(27-20)30-5-7-34-8-6-30)15-9-18(28-36(4,31)32)22(33-3)25-10-15;1-10(2,3)17-9(16)14(4)8-5-15(6-8)7-11(12)13;1-9(2,3)13-8(12)11(4)7-5-10-6-7;1-3(5)7-8-4(2)6;1-2(4)5-3;3-1-2(4)5;1-2;;;;/h12-13,19,32H,8-11,14-16H2,1-7H3;10-11,17,28H,6-9,12-14H2,1-5H3;9-10,16,24,28H,5-8,11-13H2,1-4H3;8H,5-7H2,1-4H3;7,10H,5-6H2,1-4H3;1-2H3;1H3;1H2;1H2;2*1H;;/q;;;;;;-1;;;;;2*+1/p-1
InChIKeyYADNXBLLHIXVBQ-UHFFFAOYSA-M
XLogP-3.37
TPSA545.67 Ų
H-Bond Donors6
H-Bond Acceptors46
Rotatable Bonds29
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002566.87
LogP ≤ 5-3.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 157286482?
The IUPAC name of CID 157286482 (CID 157286482) is not available.
What is the SMILES notation for CID 157286482?
The canonical SMILES for CID 157286482 is C=O.CC(=O)OOC(C)=O.CN(C(=O)OC(C)(C)C)C1CNC1.CN(C(=O)OC(C)(C)C)C1C[NH+](CB(F)F)C1.CNC1CN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)C1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CC(N(C)C(=O)OC(C)(C)C)C4)c(C)sc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CC(N(C)C)C4)c(C)sc23)cc1NS(C)(=O)=O.FB(F)CCl.[B-]OC(C)=O.[F-].[F-].[K+].[Na+].
What is the InChIKey of CID 157286482?
The InChIKey is YADNXBLLHIXVBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39N7O6S2.C24H33N7O4S2.C23H31N7O4S2.C10H19BF2N2O2.C9H18N2O2.C4H6O4.C2H3BO2.CH2BClF2.CH2O.2FH.K.Na/c1-17-20(16-34-14-19(15-34)33(5)27(36)41-28(2,3)4)23-24(42-17)22(30-26(31-23)35-8-10-40-11-9-35)18-12-21(32-43(7,37)38)25(39-6)29-13-18;1-15-18(14-30-12-17(13-30)29(2)3)21-22(36-15)20(26-24(27-21)31-6-8-35-9-7-31)16-10-19(28-37(5,32)33)23(34-4)25-11-16;1-14-17(13-29-11-16(12-29)24-2)20-21(35-14)19(26-23(27-20)30-5-7-34-8-6-30)15-9-18(28-36(4,31)32)22(33-3)25-10-15;1-10(2,3)17-9(16)14(4)8-5-15(6-8)7-11(12)13;1-9(2,3)13-8(12)11(4)7-5-10-6-7;1-3(5)7-8-4(2)6;1-2(4)5-3;3-1-2(4)5;1-2;;;;/h12-13,19,32H,8-11,14-16H2,1-7H3;10-11,17,28H,6-9,12-14H2,1-5H3;9-10,16,24,28H,5-8,11-13H2,1-4H3;8H,5-7H2,1-4H3;7,10H,5-6H2,1-4H3;1-2H3;1H3;1H2;1H2;2*1H;;/q;;;;;;-1;;;;;2*+1/p-1.
What are the key properties of CID 157286482?
CID 157286482 has a molecular weight of 2566.87 g/mol, XLogP of -3.37, 29 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157286482 is sourced from PubChem (CID 157286482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).