CID 158319539

C136H192B2Br5ClN16Na2O28STi — CID 158319539

IUPAC—

SMILESC1CCOC1.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(Br)ccn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2cccn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2c(Br)ccn2c1C(C)N1CCOCC1.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCOCC1.Cc1cc(C)c(CNC(=O)c2cc3c(Br)ccn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[B].[B]=NS.[H-].[Na+].[Na+].[OH-].[Ti]

InChIInChI=1S/C24H29BrN4O3.C19H25BrN2O3.C19H23BrN2O3.C16H19BrN2O3.C14H14BrNO3.C14H15NO3.C8H11ClN2O.C4H9NO.C4H8O.4C3H8O.C2H4O2.BHNS.B.2Na.H2O.Ti.H/c1-14-11-15(2)27-24(31)19(14)13-26-23(30)18-12-21-20(25)5-6-29(21)22(16(18)3)17(4)28-7-9-32-10-8-28;2*1-12(2)25-19(23)15-11-17-16(20)5-6-22(17)18(13(15)3)14(4)21-7-9-24-10-8-21;1-10-12(16(20)21)9-14-13(17)3-4-19(14)15(10)11(2)18-5-7-22-8-6-18;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;1-3-6-4-2-5-1;1-2-4-5-3-1;4*1-3(2)4;1-2(3)4;1-2-3;;;;;;/h5-6,11-12,17H,7-10,13H2,1-4H3,(H,26,30)(H,27,31);5-6,11-12,14H,7-10H2,1-4H3;5-6,11-12H,4,7-10H2,1-3H3;3-4,9,11H,5-8H2,1-2H3,(H,20,21);5-7H,4H2,1-3H3;5-8H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);5H,1-4H2;1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);3H;;;;1H2;;/q;;;;;;;;;;;;;;;;2*+1;;;-1/p-1

InChIKeyXWZOXHBTSRXXEJ-UHFFFAOYSA-M

MW3081.63 g/mol

LogP17.62

Rot. Bonds24

About CID 158319539

CID 158319539 (PubChem CID 158319539) has the molecular formula C136H192B2Br5ClN16Na2O28STi and a molecular weight of 3081.63 g/mol.

Molecular Properties

Compound Name	CID 158319539
PubChem CID	158319539
Molecular Formula	C136H192B2Br5ClN16Na2O28STi
Molecular Weight	3081.63 g/mol
Exact Mass	3074.89
IUPAC Name	—
SMILES	C1CCOC1.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(Br)ccn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2cccn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2c(Br)ccn2c1C(C)N1CCOCC1.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCOCC1.Cc1cc(C)c(CNC(=O)c2cc3c(Br)ccn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[B].[B]=NS.[H-].[Na+].[Na+].[OH-].[Ti]
InChI	InChI=1S/C24H29BrN4O3.C19H25BrN2O3.C19H23BrN2O3.C16H19BrN2O3.C14H14BrNO3.C14H15NO3.C8H11ClN2O.C4H9NO.C4H8O.4C3H8O.C2H4O2.BHNS.B.2Na.H2O.Ti.H/c1-14-11-15(2)27-24(31)19(14)13-26-23(30)18-12-21-20(25)5-6-29(21)22(16(18)3)17(4)28-7-9-32-10-8-28;21-12(2)25-19(23)15-11-17-16(20)5-6-22(17)18(13(15)3)14(4)21-7-9-24-10-8-21;1-10-12(16(20)21)9-14-13(17)3-4-19(14)15(10)11(2)18-5-7-22-8-6-18;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;1-3-6-4-2-5-1;1-2-4-5-3-1;41-3(2)4;1-2(3)4;1-2-3;;;;;;/h5-6,11-12,17H,7-10,13H2,1-4H3,(H,26,30)(H,27,31);5-6,11-12,14H,7-10H2,1-4H3;5-6,11-12H,4,7-10H2,1-3H3;3-4,9,11H,5-8H2,1-2H3,(H,20,21);5-7H,4H2,1-3H3;5-8H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);5H,1-4H2;1-4H2;43-4H,1-2H3;1H3,(H,3,4);3H;;;;1H2;;/q;;;;;;;;;;;;;;;;2+1;;;-1/p-1
InChIKey	XWZOXHBTSRXXEJ-UHFFFAOYSA-M
XLogP	17.62
TPSA	550.90 Å²
H-Bond Donors	12
H-Bond Acceptors	40
Rotatable Bonds	24
Heavy Atoms	192
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3081.63
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158319539?

The IUPAC name of CID 158319539 (CID 158319539) is not available.

What is the SMILES notation for CID 158319539?

The canonical SMILES for CID 158319539 is C1CCOC1.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(Br)ccn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2cccn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2c(Br)ccn2c1C(C)N1CCOCC1.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCOCC1.Cc1cc(C)c(CNC(=O)c2cc3c(Br)ccn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[B].[B]=NS.[H-].[Na+].[Na+].[OH-].[Ti].

What is the InChIKey of CID 158319539?

The InChIKey is XWZOXHBTSRXXEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29BrN4O3.C19H25BrN2O3.C19H23BrN2O3.C16H19BrN2O3.C14H14BrNO3.C14H15NO3.C8H11ClN2O.C4H9NO.C4H8O.4C3H8O.C2H4O2.BHNS.B.2Na.H2O.Ti.H/c1-14-11-15(2)27-24(31)19(14)13-26-23(30)18-12-21-20(25)5-6-29(21)22(16(18)3)17(4)28-7-9-32-10-8-28;2*1-12(2)25-19(23)15-11-17-16(20)5-6-22(17)18(13(15)3)14(4)21-7-9-24-10-8-21;1-10-12(16(20)21)9-14-13(17)3-4-19(14)15(10)11(2)18-5-7-22-8-6-18;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;1-3-6-4-2-5-1;1-2-4-5-3-1;4*1-3(2)4;1-2(3)4;1-2-3;;;;;;/h5-6,11-12,17H,7-10,13H2,1-4H3,(H,26,30)(H,27,31);5-6,11-12,14H,7-10H2,1-4H3;5-6,11-12H,4,7-10H2,1-3H3;3-4,9,11H,5-8H2,1-2H3,(H,20,21);5-7H,4H2,1-3H3;5-8H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);5H,1-4H2;1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);3H;;;;1H2;;/q;;;;;;;;;;;;;;;;2*+1;;;-1/p-1.

What are the key properties of CID 158319539?

CID 158319539 has a molecular weight of 3081.63 g/mol, XLogP of 17.62, 24 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158319539 is sourced from PubChem (CID 158319539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).