CID 159956025

C100H123BrCl2O45S28 — CID 159956025

IUPAC—
SMILESBrCc1ccccc1.CCOC(=O)CC(C(=O)OCC)C(CC(=O)OCC)C(=O)OCC.CCOC(=O)Cl.COC(=O)C1C(=O)C[C@@H](C(=O)O)[C@@H]1C(=O)OC.Cl.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O.O=C(O)[C@@H]1CC(O)C[C@H]1C(=O)O.O=C(OCc1ccccc1)[C@@H]1CC(O)C[C@H]1C(=O)OCc1ccccc1.O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1.O=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)C1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C21H22O5.C21H20O5.C16H26O8.C10H12O7.C8H10O8.C7H7Br.C7H10O5.C7H8O5.C3H5ClO2.ClH.S7.S6.S5.S4.S3.S2.H2S/c2*22-17-11-18(20(23)25-13-15-7-3-1-4-8-15)19(12-17)21(24)26-14-16-9-5-2-6-10-16;1-5-21-13(17)9-11(15(19)23-7-3)12(16(20)24-8-4)10-14(18)22-6-2;1-16-9(14)6-4(8(12)13)3-5(11)7(6)10(15)17-2;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12;8-6-7-4-2-1-3-5-7;2*8-3-1-4(6(9)10)5(2-3)7(11)12;1-2-6-3(4)5;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-10,17-19,22H,11-14H2;1-10,18-19H,11-14H2;11-12H,5-10H2,1-4H3;4,6-7H,3H2,1-2H3,(H,12,13);3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);1-5H,6H2;3-5,8H,1-2H2,(H,9,10)(H,11,12);4-5H,1-2H2,(H,9,10)(H,11,12);2H2,1H3;1H;;;;;;;1H2/t2*18-,19-;;4-,6+,7?;;;2*4-,5-;;;;;;;;;/m11.1..11........./s1
InChIKeyTYNUMUAKSGERQQ-NLNNDXCBSA-N
MW3093.72 g/mol
LogP9.48
Rot. Bonds39

About CID 159956025

CID 159956025 (PubChem CID 159956025) has the molecular formula C100H123BrCl2O45S28 and a molecular weight of 3093.72 g/mol.

Molecular Properties

Compound NameCID 159956025
PubChem CID159956025
Molecular FormulaC100H123BrCl2O45S28
Molecular Weight3093.72 g/mol
Exact Mass3087.81
IUPAC Name—
SMILESBrCc1ccccc1.CCOC(=O)CC(C(=O)OCC)C(CC(=O)OCC)C(=O)OCC.CCOC(=O)Cl.COC(=O)C1C(=O)C[C@@H](C(=O)O)[C@@H]1C(=O)OC.Cl.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O.O=C(O)[C@@H]1CC(O)C[C@H]1C(=O)O.O=C(OCc1ccccc1)[C@@H]1CC(O)C[C@H]1C(=O)OCc1ccccc1.O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1.O=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)C1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C21H22O5.C21H20O5.C16H26O8.C10H12O7.C8H10O8.C7H7Br.C7H10O5.C7H8O5.C3H5ClO2.ClH.S7.S6.S5.S4.S3.S2.H2S/c2*22-17-11-18(20(23)25-13-15-7-3-1-4-8-15)19(12-17)21(24)26-14-16-9-5-2-6-10-16;1-5-21-13(17)9-11(15(19)23-7-3)12(16(20)24-8-4)10-14(18)22-6-2;1-16-9(14)6-4(8(12)13)3-5(11)7(6)10(15)17-2;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12;8-6-7-4-2-1-3-5-7;2*8-3-1-4(6(9)10)5(2-3)7(11)12;1-2-6-3(4)5;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-10,17-19,22H,11-14H2;1-10,18-19H,11-14H2;11-12H,5-10H2,1-4H3;4,6-7H,3H2,1-2H3,(H,12,13);3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);1-5H,6H2;3-5,8H,1-2H2,(H,9,10)(H,11,12);4-5H,1-2H2,(H,9,10)(H,11,12);2H2,1H3;1H;;;;;;;1H2/t2*18-,19-;;4-,6+,7?;;;2*4-,5-;;;;;;;;;/m11.1..11........./s1
InChIKeyTYNUMUAKSGERQQ-NLNNDXCBSA-N
XLogP9.48
TPSA716.67 Ų
H-Bond Donors11
H-Bond Acceptors48
Rotatable Bonds39
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003093.72
LogP ≤ 59.48
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159956025?
The IUPAC name of CID 159956025 (CID 159956025) is not available.
What is the SMILES notation for CID 159956025?
The canonical SMILES for CID 159956025 is BrCc1ccccc1.CCOC(=O)CC(C(=O)OCC)C(CC(=O)OCC)C(=O)OCC.CCOC(=O)Cl.COC(=O)C1C(=O)C[C@@H](C(=O)O)[C@@H]1C(=O)OC.Cl.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O.O=C(O)[C@@H]1CC(O)C[C@H]1C(=O)O.O=C(OCc1ccccc1)[C@@H]1CC(O)C[C@H]1C(=O)OCc1ccccc1.O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1.O=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)C1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.
What is the InChIKey of CID 159956025?
The InChIKey is TYNUMUAKSGERQQ-NLNNDXCBSA-N. The full InChI is InChI=1S/C21H22O5.C21H20O5.C16H26O8.C10H12O7.C8H10O8.C7H7Br.C7H10O5.C7H8O5.C3H5ClO2.ClH.S7.S6.S5.S4.S3.S2.H2S/c2*22-17-11-18(20(23)25-13-15-7-3-1-4-8-15)19(12-17)21(24)26-14-16-9-5-2-6-10-16;1-5-21-13(17)9-11(15(19)23-7-3)12(16(20)24-8-4)10-14(18)22-6-2;1-16-9(14)6-4(8(12)13)3-5(11)7(6)10(15)17-2;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12;8-6-7-4-2-1-3-5-7;2*8-3-1-4(6(9)10)5(2-3)7(11)12;1-2-6-3(4)5;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-10,17-19,22H,11-14H2;1-10,18-19H,11-14H2;11-12H,5-10H2,1-4H3;4,6-7H,3H2,1-2H3,(H,12,13);3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);1-5H,6H2;3-5,8H,1-2H2,(H,9,10)(H,11,12);4-5H,1-2H2,(H,9,10)(H,11,12);2H2,1H3;1H;;;;;;;1H2/t2*18-,19-;;4-,6+,7?;;;2*4-,5-;;;;;;;;;/m11.1..11........./s1.
What are the key properties of CID 159956025?
CID 159956025 has a molecular weight of 3093.72 g/mol, XLogP of 9.48, 39 rotatable bonds, 11 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159956025 is sourced from PubChem (CID 159956025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).