CID 158410886

C56H81BClF6N6O11 — CID 158410886

IUPAC—
SMILESCC(C)COC(=O)Cl.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)OCC(C)C)[C@@H]1OC(C)=O)[C@@H]32.FF.FF.FF.[B]
InChIInChI=1S/C29H41N3O6.C22H31N3O3.C5H9ClO2.B.3F2/c1-7-27-11-8-13-32-14-12-28(23(27)32)21-10-9-20(36-6)15-22(21)31(5)24(28)29(35,25(27)38-19(4)33)17-30-26(34)37-16-18(2)3;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;1-4(2)3-8-5(6)7;;3*1-2/h8-11,15,18,23-25,35H,7,12-14,16-17H2,1-6H3,(H,30,34);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;4H,3H2,1-2H3;;;;/t23-,24+,25+,27+,28+,29-;17-,18+,19+,20+,21+,22-;;;;;/m00...../s1
InChIKeyPTFIOMLUOHHZJN-AOLDTMRKSA-N
MW1174.55 g/mol
LogP7.86
Rot. Bonds12

About CID 158410886

CID 158410886 (PubChem CID 158410886) has the molecular formula C56H81BClF6N6O11 and a molecular weight of 1174.55 g/mol.

Molecular Properties

Compound NameCID 158410886
PubChem CID158410886
Molecular FormulaC56H81BClF6N6O11
Molecular Weight1174.55 g/mol
Exact Mass1173.56
IUPAC Name—
SMILESCC(C)COC(=O)Cl.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)OCC(C)C)[C@@H]1OC(C)=O)[C@@H]32.FF.FF.FF.[B]
InChIInChI=1S/C29H41N3O6.C22H31N3O3.C5H9ClO2.B.3F2/c1-7-27-11-8-13-32-14-12-28(23(27)32)21-10-9-20(36-6)15-22(21)31(5)24(28)29(35,25(27)38-19(4)33)17-30-26(34)37-16-18(2)3;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;1-4(2)3-8-5(6)7;;3*1-2/h8-11,15,18,23-25,35H,7,12-14,16-17H2,1-6H3,(H,30,34);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;4H,3H2,1-2H3;;;;/t23-,24+,25+,27+,28+,29-;17-,18+,19+,20+,21+,22-;;;;;/m00...../s1
InChIKeyPTFIOMLUOHHZJN-AOLDTMRKSA-N
XLogP7.86
TPSA209.06 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.55
LogP ≤ 57.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158410886?
The IUPAC name of CID 158410886 (CID 158410886) is not available.
What is the SMILES notation for CID 158410886?
The canonical SMILES for CID 158410886 is CC(C)COC(=O)Cl.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)OCC(C)C)[C@@H]1OC(C)=O)[C@@H]32.FF.FF.FF.[B].
What is the InChIKey of CID 158410886?
The InChIKey is PTFIOMLUOHHZJN-AOLDTMRKSA-N. The full InChI is InChI=1S/C29H41N3O6.C22H31N3O3.C5H9ClO2.B.3F2/c1-7-27-11-8-13-32-14-12-28(23(27)32)21-10-9-20(36-6)15-22(21)31(5)24(28)29(35,25(27)38-19(4)33)17-30-26(34)37-16-18(2)3;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;1-4(2)3-8-5(6)7;;3*1-2/h8-11,15,18,23-25,35H,7,12-14,16-17H2,1-6H3,(H,30,34);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;4H,3H2,1-2H3;;;;/t23-,24+,25+,27+,28+,29-;17-,18+,19+,20+,21+,22-;;;;;/m00...../s1.
What are the key properties of CID 158410886?
CID 158410886 has a molecular weight of 1174.55 g/mol, XLogP of 7.86, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158410886 is sourced from PubChem (CID 158410886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).