CID 157325202

C188H121BClF8IN12NaO19S3 — CID 157325202

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1.COC(=O)c1ccc([B]OC(C)(C)C(C)(C)O)cc1.Cl.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1.O=S(=O)(c1ccccc1)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)c(F)c1.S.[Na+].[OH-]
InChIInChI=1S/C34H27F2N3O5S.C30H2.C29H4.C28H23F2N3O3.C27H21F2N3O3.C26H20F2IN3O3S.C14H20BO4.ClH.Na.H2O.H2S/c1-43-34(40)23-9-7-21(8-10-23)32-27-19-30-24(20-37-39(30)45(41,42)26-5-3-2-4-6-26)17-31(27)38(25-11-12-28(35)29(36)18-25)33(32)22-13-15-44-16-14-22;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-35-28(34)18-4-2-16(3-5-18)26-21-14-24-19(15-31-32-24)12-25(21)33(20-6-7-22(29)23(30)13-20)27(26)17-8-10-36-11-9-17;28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34;27-21-7-6-18(13-22(21)28)31-24-12-17-15-30-32(36(33,34)19-4-2-1-3-5-19)23(17)14-20(24)25(29)26(31)16-8-10-35-11-9-16;1-13(2,17)14(3,4)19-15-11-8-6-10(7-9-11)12(16)18-5;;;;/h2-12,17-20,22H,13-16H2,1H3;1-2H;1H,2H3;2-7,12-15,17H,8-11H2,1H3,(H,31,32);1-6,11-14,16H,7-10H2,(H,30,31)(H,33,34);1-7,12-16H,8-11H2;6-9,17H,1-5H3;1H;;2*1H2/q;;;;;;;;+1;;/p-1
InChIKeyALCUARRKSPLISI-UHFFFAOYSA-M
MW3296.44 g/mol
LogP24.64
Rot. Bonds23

About CID 157325202

CID 157325202 (PubChem CID 157325202) has the molecular formula C188H121BClF8IN12NaO19S3 and a molecular weight of 3296.44 g/mol.

Molecular Properties

Compound NameCID 157325202
PubChem CID157325202
Molecular FormulaC188H121BClF8IN12NaO19S3
Molecular Weight3296.44 g/mol
Exact Mass3293.66
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1.COC(=O)c1ccc([B]OC(C)(C)C(C)(C)O)cc1.Cl.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1.O=S(=O)(c1ccccc1)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)c(F)c1.S.[Na+].[OH-]
InChIInChI=1S/C34H27F2N3O5S.C30H2.C29H4.C28H23F2N3O3.C27H21F2N3O3.C26H20F2IN3O3S.C14H20BO4.ClH.Na.H2O.H2S/c1-43-34(40)23-9-7-21(8-10-23)32-27-19-30-24(20-37-39(30)45(41,42)26-5-3-2-4-6-26)17-31(27)38(25-11-12-28(35)29(36)18-25)33(32)22-13-15-44-16-14-22;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-35-28(34)18-4-2-16(3-5-18)26-21-14-24-19(15-31-32-24)12-25(21)33(20-6-7-22(29)23(30)13-20)27(26)17-8-10-36-11-9-17;28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34;27-21-7-6-18(13-22(21)28)31-24-12-17-15-30-32(36(33,34)19-4-2-1-3-5-19)23(17)14-20(24)25(29)26(31)16-8-10-35-11-9-16;1-13(2,17)14(3,4)19-15-11-8-6-10(7-9-11)12(16)18-5;;;;/h2-12,17-20,22H,13-16H2,1H3;1-2H;1H,2H3;2-7,12-15,17H,8-11H2,1H3,(H,31,32);1-6,11-14,16H,7-10H2,(H,30,31)(H,33,34);1-7,12-16H,8-11H2;6-9,17H,1-5H3;1H;;2*1H2/q;;;;;;;;+1;;/p-1
InChIKeyALCUARRKSPLISI-UHFFFAOYSA-M
XLogP24.64
TPSA393.58 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003296.44
LogP ≤ 524.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157325202?
The IUPAC name of CID 157325202 (CID 157325202) is not available.
What is the SMILES notation for CID 157325202?
The canonical SMILES for CID 157325202 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1.COC(=O)c1ccc([B]OC(C)(C)C(C)(C)O)cc1.Cl.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1.O=S(=O)(c1ccccc1)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)c(F)c1.S.[Na+].[OH-].
What is the InChIKey of CID 157325202?
The InChIKey is ALCUARRKSPLISI-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H27F2N3O5S.C30H2.C29H4.C28H23F2N3O3.C27H21F2N3O3.C26H20F2IN3O3S.C14H20BO4.ClH.Na.H2O.H2S/c1-43-34(40)23-9-7-21(8-10-23)32-27-19-30-24(20-37-39(30)45(41,42)26-5-3-2-4-6-26)17-31(27)38(25-11-12-28(35)29(36)18-25)33(32)22-13-15-44-16-14-22;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-35-28(34)18-4-2-16(3-5-18)26-21-14-24-19(15-31-32-24)12-25(21)33(20-6-7-22(29)23(30)13-20)27(26)17-8-10-36-11-9-17;28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34;27-21-7-6-18(13-22(21)28)31-24-12-17-15-30-32(36(33,34)19-4-2-1-3-5-19)23(17)14-20(24)25(29)26(31)16-8-10-35-11-9-16;1-13(2,17)14(3,4)19-15-11-8-6-10(7-9-11)12(16)18-5;;;;/h2-12,17-20,22H,13-16H2,1H3;1-2H;1H,2H3;2-7,12-15,17H,8-11H2,1H3,(H,31,32);1-6,11-14,16H,7-10H2,(H,30,31)(H,33,34);1-7,12-16H,8-11H2;6-9,17H,1-5H3;1H;;2*1H2/q;;;;;;;;+1;;/p-1.
What are the key properties of CID 157325202?
CID 157325202 has a molecular weight of 3296.44 g/mol, XLogP of 24.64, 23 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157325202 is sourced from PubChem (CID 157325202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).