CID 158316500

C102H109B2Br4Cl3N5Na2O24S4 — CID 158316500

IUPAC—
SMILESCC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.CN1CCOCC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cc(C(=O)O)cc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cc(CO)cc32)cc1.Cl.NCc1cccc(B(O)O)c1.O=C(O)c1cc(Br)c2c(c1)CC=C2.[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C26H24BrNO5S.C16H12BrNO4S.C16H14BrNO3S.C10H7BrO2.C10H12O3.C7H10BNO2.C7H7ClO2S.C5H9ClO2.C5H11NO.B.ClH.2Na.2H/c1-3-32-26(29)16-20-6-4-5-7-25(20)33-17-19-14-23(27)22-12-13-28(24(22)15-19)34(30,31)21-10-8-18(2)9-11-21;1-10-2-4-12(5-3-10)23(21,22)18-7-6-13-14(17)8-11(16(19)20)9-15(13)18;1-11-2-4-13(5-3-11)22(20,21)18-7-6-14-15(17)8-12(10-19)9-16(14)18;11-9-5-7(10(12)13)4-6-2-1-3-8(6)9;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-6-2-4-7(5-3-6)11(8,9)10;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;;/h4-15H,3,16-17H2,1-2H3;2-9H,1H3,(H,19,20);2-9,19H,10H2,1H3;1,3-5H,2H2,(H,12,13);3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;2-5H,1H3;4H,3H2,1-2H3;2-5H2,1H3;;1H;;;;/q;;;;;;;;;;;2*+1;2*-1
InChIKeyIRBYGDZSAXCSSV-UHFFFAOYSA-N
MW2410.85 g/mol
LogP13.92
Rot. Bonds23

About CID 158316500

CID 158316500 (PubChem CID 158316500) has the molecular formula C102H109B2Br4Cl3N5Na2O24S4 and a molecular weight of 2410.85 g/mol.

Molecular Properties

Compound NameCID 158316500
PubChem CID158316500
Molecular FormulaC102H109B2Br4Cl3N5Na2O24S4
Molecular Weight2410.85 g/mol
Exact Mass2404.21
IUPAC Name—
SMILESCC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.CN1CCOCC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cc(C(=O)O)cc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cc(CO)cc32)cc1.Cl.NCc1cccc(B(O)O)c1.O=C(O)c1cc(Br)c2c(c1)CC=C2.[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C26H24BrNO5S.C16H12BrNO4S.C16H14BrNO3S.C10H7BrO2.C10H12O3.C7H10BNO2.C7H7ClO2S.C5H9ClO2.C5H11NO.B.ClH.2Na.2H/c1-3-32-26(29)16-20-6-4-5-7-25(20)33-17-19-14-23(27)22-12-13-28(24(22)15-19)34(30,31)21-10-8-18(2)9-11-21;1-10-2-4-12(5-3-10)23(21,22)18-7-6-13-14(17)8-11(16(19)20)9-15(13)18;1-11-2-4-13(5-3-11)22(20,21)18-7-6-14-15(17)8-12(10-19)9-16(14)18;11-9-5-7(10(12)13)4-6-2-1-3-8(6)9;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-6-2-4-7(5-3-6)11(8,9)10;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;;/h4-15H,3,16-17H2,1-2H3;2-9H,1H3,(H,19,20);2-9,19H,10H2,1H3;1,3-5H,2H2,(H,12,13);3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;2-5H,1H3;4H,3H2,1-2H3;2-5H2,1H3;;1H;;;;/q;;;;;;;;;;;2*+1;2*-1
InChIKeyIRBYGDZSAXCSSV-UHFFFAOYSA-N
XLogP13.92
TPSA433.49 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002410.85
LogP ≤ 513.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158316500?
The IUPAC name of CID 158316500 (CID 158316500) is not available.
What is the SMILES notation for CID 158316500?
The canonical SMILES for CID 158316500 is CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.CN1CCOCC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cc(C(=O)O)cc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cc(CO)cc32)cc1.Cl.NCc1cccc(B(O)O)c1.O=C(O)c1cc(Br)c2c(c1)CC=C2.[B].[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 158316500?
The InChIKey is IRBYGDZSAXCSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO5S.C16H12BrNO4S.C16H14BrNO3S.C10H7BrO2.C10H12O3.C7H10BNO2.C7H7ClO2S.C5H9ClO2.C5H11NO.B.ClH.2Na.2H/c1-3-32-26(29)16-20-6-4-5-7-25(20)33-17-19-14-23(27)22-12-13-28(24(22)15-19)34(30,31)21-10-8-18(2)9-11-21;1-10-2-4-12(5-3-10)23(21,22)18-7-6-13-14(17)8-11(16(19)20)9-15(13)18;1-11-2-4-13(5-3-11)22(20,21)18-7-6-14-15(17)8-12(10-19)9-16(14)18;11-9-5-7(10(12)13)4-6-2-1-3-8(6)9;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-6-2-4-7(5-3-6)11(8,9)10;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;;/h4-15H,3,16-17H2,1-2H3;2-9H,1H3,(H,19,20);2-9,19H,10H2,1H3;1,3-5H,2H2,(H,12,13);3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;2-5H,1H3;4H,3H2,1-2H3;2-5H2,1H3;;1H;;;;/q;;;;;;;;;;;2*+1;2*-1.
What are the key properties of CID 158316500?
CID 158316500 has a molecular weight of 2410.85 g/mol, XLogP of 13.92, 23 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158316500 is sourced from PubChem (CID 158316500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).