CID 158085390

C155H183BClF3N21Na2O26 — CID 158085390

IUPAC—
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)nc3c2ccn3CC2CC2)c1.CC(C)(C)OC(=O)NCc1cccc(-c2nc(CO)nc3c2ccn3CC2CC2)c1.CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1nc(-c2cccc(CN)c2)c2ccn(CC3CC3)c2n1.CCOC(=O)Cc1ccccc1OCc1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(CC3CC3)c2n1.CN1CCOCC1.NCc1cccc(-c2nc(COc3ccccc3CC(=O)O)nc3c2ccn3CC2CC2)c1.O=CC(F)(F)F.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C33H38N4O5.C28H30N4O3.C26H26N4O3.C23H26N4O4.C23H28N4O3.C10H12O3.C5H9ClO2.C5H11NO.C2HF3O.B.2Na.H2O.H/c1-5-40-29(38)18-24-10-6-7-12-27(24)41-21-28-35-30(26-15-16-37(31(26)36-28)20-22-13-14-22)25-11-8-9-23(17-25)19-34-32(39)42-33(2,3)4;1-2-34-26(33)15-21-7-3-4-9-24(21)35-18-25-30-27(22-8-5-6-20(14-22)16-29)23-12-13-32(28(23)31-25)17-19-10-11-19;27-14-18-4-3-6-20(12-18)25-21-10-11-30(15-17-8-9-17)26(21)29-23(28-25)16-33-22-7-2-1-5-19(22)13-24(31)32;1-23(2,3)31-22(30)24-12-15-5-4-6-16(11-15)18-17-9-10-27(13-14-7-8-14)20(17)26-19(25-18)21(28)29;1-23(2,3)30-22(29)24-12-16-5-4-6-17(11-16)20-18-9-10-27(13-15-7-8-15)21(18)26-19(14-28)25-20;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;3-2(4,5)1-6;;;;;/h6-12,15-17,22H,5,13-14,18-21H2,1-4H3,(H,34,39);3-9,12-14,19H,2,10-11,15-18,29H2,1H3;1-7,10-12,17H,8-9,13-16,27H2,(H,31,32);4-6,9-11,14H,7-8,12-13H2,1-3H3,(H,24,30)(H,28,29);4-6,9-11,15,28H,7-8,12-14H2,1-3H3,(H,24,29);3-6,11H,2,7H2,1H3;4H,3H2,1-2H3;2-5H2,1H3;1H;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1
InChIKeyCLCFCVBHGHFLAJ-UHFFFAOYSA-M
MW2905.53 g/mol
LogP21.07
Rot. Bonds47

About CID 158085390

CID 158085390 (PubChem CID 158085390) has the molecular formula C155H183BClF3N21Na2O26 and a molecular weight of 2905.53 g/mol.

Molecular Properties

Compound NameCID 158085390
PubChem CID158085390
Molecular FormulaC155H183BClF3N21Na2O26
Molecular Weight2905.53 g/mol
Exact Mass2903.32
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)nc3c2ccn3CC2CC2)c1.CC(C)(C)OC(=O)NCc1cccc(-c2nc(CO)nc3c2ccn3CC2CC2)c1.CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1nc(-c2cccc(CN)c2)c2ccn(CC3CC3)c2n1.CCOC(=O)Cc1ccccc1OCc1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(CC3CC3)c2n1.CN1CCOCC1.NCc1cccc(-c2nc(COc3ccccc3CC(=O)O)nc3c2ccn3CC2CC2)c1.O=CC(F)(F)F.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C33H38N4O5.C28H30N4O3.C26H26N4O3.C23H26N4O4.C23H28N4O3.C10H12O3.C5H9ClO2.C5H11NO.C2HF3O.B.2Na.H2O.H/c1-5-40-29(38)18-24-10-6-7-12-27(24)41-21-28-35-30(26-15-16-37(31(26)36-28)20-22-13-14-22)25-11-8-9-23(17-25)19-34-32(39)42-33(2,3)4;1-2-34-26(33)15-21-7-3-4-9-24(21)35-18-25-30-27(22-8-5-6-20(14-22)16-29)23-12-13-32(28(23)31-25)17-19-10-11-19;27-14-18-4-3-6-20(12-18)25-21-10-11-30(15-17-8-9-17)26(21)29-23(28-25)16-33-22-7-2-1-5-19(22)13-24(31)32;1-23(2,3)31-22(30)24-12-15-5-4-6-16(11-15)18-17-9-10-27(13-14-7-8-14)20(17)26-19(25-18)21(28)29;1-23(2,3)30-22(29)24-12-16-5-4-6-17(11-16)20-18-9-10-27(13-15-7-8-15)21(18)26-19(14-28)25-20;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;3-2(4,5)1-6;;;;;/h6-12,15-17,22H,5,13-14,18-21H2,1-4H3,(H,34,39);3-9,12-14,19H,2,10-11,15-18,29H2,1H3;1-7,10-12,17H,8-9,13-16,27H2,(H,31,32);4-6,9-11,14H,7-8,12-13H2,1-3H3,(H,24,30)(H,28,29);4-6,9-11,15,28H,7-8,12-14H2,1-3H3,(H,24,29);3-6,11H,2,7H2,1H3;4H,3H2,1-2H3;2-5H2,1H3;1H;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1
InChIKeyCLCFCVBHGHFLAJ-UHFFFAOYSA-M
XLogP21.07
TPSA628.07 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds47
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002905.53
LogP ≤ 521.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158085390?
The IUPAC name of CID 158085390 (CID 158085390) is not available.
What is the SMILES notation for CID 158085390?
The canonical SMILES for CID 158085390 is CC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)nc3c2ccn3CC2CC2)c1.CC(C)(C)OC(=O)NCc1cccc(-c2nc(CO)nc3c2ccn3CC2CC2)c1.CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1nc(-c2cccc(CN)c2)c2ccn(CC3CC3)c2n1.CCOC(=O)Cc1ccccc1OCc1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(CC3CC3)c2n1.CN1CCOCC1.NCc1cccc(-c2nc(COc3ccccc3CC(=O)O)nc3c2ccn3CC2CC2)c1.O=CC(F)(F)F.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 158085390?
The InChIKey is CLCFCVBHGHFLAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38N4O5.C28H30N4O3.C26H26N4O3.C23H26N4O4.C23H28N4O3.C10H12O3.C5H9ClO2.C5H11NO.C2HF3O.B.2Na.H2O.H/c1-5-40-29(38)18-24-10-6-7-12-27(24)41-21-28-35-30(26-15-16-37(31(26)36-28)20-22-13-14-22)25-11-8-9-23(17-25)19-34-32(39)42-33(2,3)4;1-2-34-26(33)15-21-7-3-4-9-24(21)35-18-25-30-27(22-8-5-6-20(14-22)16-29)23-12-13-32(28(23)31-25)17-19-10-11-19;27-14-18-4-3-6-20(12-18)25-21-10-11-30(15-17-8-9-17)26(21)29-23(28-25)16-33-22-7-2-1-5-19(22)13-24(31)32;1-23(2,3)31-22(30)24-12-15-5-4-6-16(11-15)18-17-9-10-27(13-14-7-8-14)20(17)26-19(25-18)21(28)29;1-23(2,3)30-22(29)24-12-16-5-4-6-17(11-16)20-18-9-10-27(13-15-7-8-15)21(18)26-19(14-28)25-20;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;3-2(4,5)1-6;;;;;/h6-12,15-17,22H,5,13-14,18-21H2,1-4H3,(H,34,39);3-9,12-14,19H,2,10-11,15-18,29H2,1H3;1-7,10-12,17H,8-9,13-16,27H2,(H,31,32);4-6,9-11,14H,7-8,12-13H2,1-3H3,(H,24,30)(H,28,29);4-6,9-11,15,28H,7-8,12-14H2,1-3H3,(H,24,29);3-6,11H,2,7H2,1H3;4H,3H2,1-2H3;2-5H2,1H3;1H;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 158085390?
CID 158085390 has a molecular weight of 2905.53 g/mol, XLogP of 21.07, 47 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158085390 is sourced from PubChem (CID 158085390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).