CID 146523895

C31H45NO5 — CID 146523895

IUPAC—
SMILESCC(C)(O)CN1CCC(Oc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C31H45NO5/c1-29(2,33)20-32-12-9-28(10-13-32)34-27-7-5-23(6-8-27)24-4-3-11-30(19-24)35-31(37-36-30)25-15-21-14-22(17-25)18-26(31)16-21/h5-8,21-22,24-26,28,33H,3-4,9-20H2,1-2H3/t21?,22?,24-,25?,26?,30-,31?/m1/s1
InChIKeyOIURODALMVMSFU-LFYXHMJASA-N
MW511.70 g/mol
LogP5.79
Rot. Bonds5

About CID 146523895

CID 146523895 (PubChem CID 146523895) has the molecular formula C31H45NO5 and a molecular weight of 511.70 g/mol.

Molecular Properties

Compound NameCID 146523895
PubChem CID146523895
Molecular FormulaC31H45NO5
Molecular Weight511.70 g/mol
Exact Mass511.33
IUPAC Name—
SMILESCC(C)(O)CN1CCC(Oc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C31H45NO5/c1-29(2,33)20-32-12-9-28(10-13-32)34-27-7-5-23(6-8-27)24-4-3-11-30(19-24)35-31(37-36-30)25-15-21-14-22(17-25)18-26(31)16-21/h5-8,21-22,24-26,28,33H,3-4,9-20H2,1-2H3/t21?,22?,24-,25?,26?,30-,31?/m1/s1
InChIKeyOIURODALMVMSFU-LFYXHMJASA-N
XLogP5.79
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 146523895?
The IUPAC name of CID 146523895 (CID 146523895) is not available.
What is the SMILES notation for CID 146523895?
The canonical SMILES for CID 146523895 is CC(C)(O)CN1CCC(Oc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.
What is the InChIKey of CID 146523895?
The InChIKey is OIURODALMVMSFU-LFYXHMJASA-N. The full InChI is InChI=1S/C31H45NO5/c1-29(2,33)20-32-12-9-28(10-13-32)34-27-7-5-23(6-8-27)24-4-3-11-30(19-24)35-31(37-36-30)25-15-21-14-22(17-25)18-26(31)16-21/h5-8,21-22,24-26,28,33H,3-4,9-20H2,1-2H3/t21?,22?,24-,25?,26?,30-,31?/m1/s1.
What are the key properties of CID 146523895?
CID 146523895 has a molecular weight of 511.70 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146523895 is sourced from PubChem (CID 146523895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).