CID 158328149

C101H131BF3N8O11Si2 — CID 158328149

IUPAC—
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cncc(F)c1.[B]
InChIInChI=1S/C37H50FN3O4Si.C30H43NO5Si.C27H29FN2O2.C7H9FN2.B/c1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27;1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-30(18-21-15-25(28)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22;1-9-3-6-2-7(8)5-10-4-6;/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3;2,4-5,9H,3H2,1H3;/t31-,32+,33+;24-,25+,26+;20-,24-,26+;;/m000../s1
InChIKeyXTRQMQCALZPMGW-OOJSLMBUSA-N
MW1757.18 g/mol
LogP21.77
Rot. Bonds25

About CID 158328149

CID 158328149 (PubChem CID 158328149) has the molecular formula C101H131BF3N8O11Si2 and a molecular weight of 1757.18 g/mol.

Molecular Properties

Compound NameCID 158328149
PubChem CID158328149
Molecular FormulaC101H131BF3N8O11Si2
Molecular Weight1757.18 g/mol
Exact Mass1755.95
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cncc(F)c1.[B]
InChIInChI=1S/C37H50FN3O4Si.C30H43NO5Si.C27H29FN2O2.C7H9FN2.B/c1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27;1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-30(18-21-15-25(28)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22;1-9-3-6-2-7(8)5-10-4-6;/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3;2,4-5,9H,3H2,1H3;/t31-,32+,33+;24-,25+,26+;20-,24-,26+;;/m000../s1
InChIKeyXTRQMQCALZPMGW-OOJSLMBUSA-N
XLogP21.77
TPSA226.39 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001757.18
LogP ≤ 521.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158328149?
The IUPAC name of CID 158328149 (CID 158328149) is not available.
What is the SMILES notation for CID 158328149?
The canonical SMILES for CID 158328149 is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cncc(F)c1.[B].
What is the InChIKey of CID 158328149?
The InChIKey is XTRQMQCALZPMGW-OOJSLMBUSA-N. The full InChI is InChI=1S/C37H50FN3O4Si.C30H43NO5Si.C27H29FN2O2.C7H9FN2.B/c1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27;1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-30(18-21-15-25(28)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22;1-9-3-6-2-7(8)5-10-4-6;/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3;2,4-5,9H,3H2,1H3;/t31-,32+,33+;24-,25+,26+;20-,24-,26+;;/m000../s1.
What are the key properties of CID 158328149?
CID 158328149 has a molecular weight of 1757.18 g/mol, XLogP of 21.77, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158328149 is sourced from PubChem (CID 158328149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).