CID 158562316

C141H208B9NO29S9 — CID 158562316

IUPAC—
SMILESCSC(=O)C(C)(C)C(=O)Cc1ccccc1.CSC(=O)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.CSC(=O)C(C)(C)c1ccccc1C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.[B]CC.[B]CC.[B]CC.[B]CC(=O)CCC(=O)SC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)/C(C)=C(/C)C(C)(C)C(=O)SC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)C(=O)SC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=O)SC.[B]CCC(=O)C(C)(C)C(=O)SC.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)SC
InChIInChI=1S/C26H32O4S.C21H29BO4S.C19H31BO4S.C17H22O4S.C13H22BNO3S.C13H16O2S.C12H19BO4S.C8H13BO2S.C6H9BO2S.3C2H5B/c1-24(2,23(29)31-7)19-15-11-12-16-20(19)26(5,6)30-22(28)25(3,4)21(27)17-18-13-9-8-10-14-18;1-19(2,18(25)27-7)14-10-8-9-11-15(14)21(5,6)26-17(24)20(3,4)16(23)12-13-22;1-12(17(3,4)16(23)25-9)13(2)19(7,8)24-15(22)18(5,6)14(21)10-11-20;1-16(2,13(18)11-12-9-7-6-8-10-12)14(19)21-17(3,4)15(20)22-5;1-12(2,10(17)15(5)8-14)7-9(16)13(3,4)11(18)19-6;1-13(2,12(15)16-3)11(14)9-10-7-5-4-6-8-10;1-11(2,8(14)6-7-13)9(15)17-12(3,4)10(16)18-5;1-8(2,7(11)12-3)6(10)4-5-9;1-10-6(9)3-2-5(8)4-7;3*1-2-3/h8-16H,17H2,1-7H3;8-11H,12-13H2,1-7H3;10-11H2,1-9H3;6-10H,11H2,1-5H3;7-8H2,1-6H3;4-8H,9H2,1-3H3;6-7H2,1-5H3;4-5H2,1-3H3;2-4H2,1H3;3*2H2,1H3/b;;13-12-;;;;;;;;;
InChIKeyAQVLGESTDGPTFX-LTWAVQITSA-N
MW2767.10 g/mol
LogP26.84
Rot. Bonds54

About CID 158562316

CID 158562316 (PubChem CID 158562316) has the molecular formula C141H208B9NO29S9 and a molecular weight of 2767.10 g/mol.

Molecular Properties

Compound NameCID 158562316
PubChem CID158562316
Molecular FormulaC141H208B9NO29S9
Molecular Weight2767.10 g/mol
Exact Mass2766.32
IUPAC Name—
SMILESCSC(=O)C(C)(C)C(=O)Cc1ccccc1.CSC(=O)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.CSC(=O)C(C)(C)c1ccccc1C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.[B]CC.[B]CC.[B]CC.[B]CC(=O)CCC(=O)SC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)/C(C)=C(/C)C(C)(C)C(=O)SC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)C(=O)SC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=O)SC.[B]CCC(=O)C(C)(C)C(=O)SC.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)SC
InChIInChI=1S/C26H32O4S.C21H29BO4S.C19H31BO4S.C17H22O4S.C13H22BNO3S.C13H16O2S.C12H19BO4S.C8H13BO2S.C6H9BO2S.3C2H5B/c1-24(2,23(29)31-7)19-15-11-12-16-20(19)26(5,6)30-22(28)25(3,4)21(27)17-18-13-9-8-10-14-18;1-19(2,18(25)27-7)14-10-8-9-11-15(14)21(5,6)26-17(24)20(3,4)16(23)12-13-22;1-12(17(3,4)16(23)25-9)13(2)19(7,8)24-15(22)18(5,6)14(21)10-11-20;1-16(2,13(18)11-12-9-7-6-8-10-12)14(19)21-17(3,4)15(20)22-5;1-12(2,10(17)15(5)8-14)7-9(16)13(3,4)11(18)19-6;1-13(2,12(15)16-3)11(14)9-10-7-5-4-6-8-10;1-11(2,8(14)6-7-13)9(15)17-12(3,4)10(16)18-5;1-8(2,7(11)12-3)6(10)4-5-9;1-10-6(9)3-2-5(8)4-7;3*1-2-3/h8-16H,17H2,1-7H3;8-11H,12-13H2,1-7H3;10-11H2,1-9H3;6-10H,11H2,1-5H3;7-8H2,1-6H3;4-8H,9H2,1-3H3;6-7H2,1-5H3;4-5H2,1-3H3;2-4H2,1H3;3*2H2,1H3/b;;13-12-;;;;;;;;;
InChIKeyAQVLGESTDGPTFX-LTWAVQITSA-N
XLogP26.84
TPSA459.07 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds54
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002767.10
LogP ≤ 526.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze CID 158562316 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158562316?
The IUPAC name of CID 158562316 (CID 158562316) is not available.
What is the SMILES notation for CID 158562316?
The canonical SMILES for CID 158562316 is CSC(=O)C(C)(C)C(=O)Cc1ccccc1.CSC(=O)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.CSC(=O)C(C)(C)c1ccccc1C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.[B]CC.[B]CC.[B]CC.[B]CC(=O)CCC(=O)SC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)/C(C)=C(/C)C(C)(C)C(=O)SC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)C(=O)SC.[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=O)SC.[B]CCC(=O)C(C)(C)C(=O)SC.[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)SC.
What is the InChIKey of CID 158562316?
The InChIKey is AQVLGESTDGPTFX-LTWAVQITSA-N. The full InChI is InChI=1S/C26H32O4S.C21H29BO4S.C19H31BO4S.C17H22O4S.C13H22BNO3S.C13H16O2S.C12H19BO4S.C8H13BO2S.C6H9BO2S.3C2H5B/c1-24(2,23(29)31-7)19-15-11-12-16-20(19)26(5,6)30-22(28)25(3,4)21(27)17-18-13-9-8-10-14-18;1-19(2,18(25)27-7)14-10-8-9-11-15(14)21(5,6)26-17(24)20(3,4)16(23)12-13-22;1-12(17(3,4)16(23)25-9)13(2)19(7,8)24-15(22)18(5,6)14(21)10-11-20;1-16(2,13(18)11-12-9-7-6-8-10-12)14(19)21-17(3,4)15(20)22-5;1-12(2,10(17)15(5)8-14)7-9(16)13(3,4)11(18)19-6;1-13(2,12(15)16-3)11(14)9-10-7-5-4-6-8-10;1-11(2,8(14)6-7-13)9(15)17-12(3,4)10(16)18-5;1-8(2,7(11)12-3)6(10)4-5-9;1-10-6(9)3-2-5(8)4-7;3*1-2-3/h8-16H,17H2,1-7H3;8-11H,12-13H2,1-7H3;10-11H2,1-9H3;6-10H,11H2,1-5H3;7-8H2,1-6H3;4-8H,9H2,1-3H3;6-7H2,1-5H3;4-5H2,1-3H3;2-4H2,1H3;3*2H2,1H3/b;;13-12-;;;;;;;;;.
What are the key properties of CID 158562316?
CID 158562316 has a molecular weight of 2767.10 g/mol, XLogP of 26.84, 54 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158562316 is sourced from PubChem (CID 158562316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).