CID 101167428

C51H54O6 — CID 101167428

IUPAC—
SMILESc1ccc2c(c1)C[C@@H]1Cc3cc4c(cc3C[C@H](C2)C12OCCO2)CC1Cc2cc3c(cc2CC(C4)C12OCCO2)C[C@@H]1Cc2ccccc2C[C@H](C3)C12OCCO2
InChIInChI=1S/C51H54O6/c1-2-6-32-20-44-24-36-16-40-28-48-30-42-18-38-26-46-22-34-8-4-3-7-33(34)21-45(50(46)54-11-12-55-50)25-37(38)17-41(42)29-47(51(48)56-13-14-57-51)27-39(40)15-35(36)23-43(19-31(32)5-1)49(44)52-9-10-53-49/h1-8,15-18,43-48H,9-14,19-30H2/t43-,44+,45+,46-,47?,48?
InChIKeyBPHKXDCMMFWISE-OJDWKSSXSA-N
MW762.99 g/mol
LogP7.31
Rot. Bonds

About CID 101167428

CID 101167428 (PubChem CID 101167428) has the molecular formula C51H54O6 and a molecular weight of 762.99 g/mol.

Molecular Properties

Compound NameCID 101167428
PubChem CID101167428
Molecular FormulaC51H54O6
Molecular Weight762.99 g/mol
Exact Mass762.39
IUPAC Name—
SMILESc1ccc2c(c1)C[C@@H]1Cc3cc4c(cc3C[C@H](C2)C12OCCO2)CC1Cc2cc3c(cc2CC(C4)C12OCCO2)C[C@@H]1Cc2ccccc2C[C@H](C3)C12OCCO2
InChIInChI=1S/C51H54O6/c1-2-6-32-20-44-24-36-16-40-28-48-30-42-18-38-26-46-22-34-8-4-3-7-33(34)21-45(50(46)54-11-12-55-50)25-37(38)17-41(42)29-47(51(48)56-13-14-57-51)27-39(40)15-35(36)23-43(19-31(32)5-1)49(44)52-9-10-53-49/h1-8,15-18,43-48H,9-14,19-30H2/t43-,44+,45+,46-,47?,48?
InChIKeyBPHKXDCMMFWISE-OJDWKSSXSA-N
XLogP7.31
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.99
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 101167428?
The IUPAC name of CID 101167428 (CID 101167428) is not available.
What is the SMILES notation for CID 101167428?
The canonical SMILES for CID 101167428 is c1ccc2c(c1)C[C@@H]1Cc3cc4c(cc3C[C@H](C2)C12OCCO2)CC1Cc2cc3c(cc2CC(C4)C12OCCO2)C[C@@H]1Cc2ccccc2C[C@H](C3)C12OCCO2.
What is the InChIKey of CID 101167428?
The InChIKey is BPHKXDCMMFWISE-OJDWKSSXSA-N. The full InChI is InChI=1S/C51H54O6/c1-2-6-32-20-44-24-36-16-40-28-48-30-42-18-38-26-46-22-34-8-4-3-7-33(34)21-45(50(46)54-11-12-55-50)25-37(38)17-41(42)29-47(51(48)56-13-14-57-51)27-39(40)15-35(36)23-43(19-31(32)5-1)49(44)52-9-10-53-49/h1-8,15-18,43-48H,9-14,19-30H2/t43-,44+,45+,46-,47?,48?.
What are the key properties of CID 101167428?
CID 101167428 has a molecular weight of 762.99 g/mol, XLogP of 7.31, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101167428 is sourced from PubChem (CID 101167428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).