CID 146582136

C27H39NO4 — CID 146582136

IUPAC—
SMILESCCC1CC2CC(C)CC(C2)[C@@]12OO[C@@]1(CCC[C@@H](c3ccc(CCC(N)=O)cc3)C1)O2
InChIInChI=1S/C27H39NO4/c1-3-23-15-20-13-18(2)14-24(16-20)27(23)30-26(31-32-27)12-4-5-22(17-26)21-9-6-19(7-10-21)8-11-25(28)29/h6-7,9-10,18,20,22-24H,3-5,8,11-17H2,1-2H3,(H2,28,29)/t18?,20?,22-,23?,24?,26-,27+/m1/s1
InChIKeyYWZPWXIBAZEVFS-WVQSQLHFSA-N
MW441.61 g/mol
LogP5.62
Rot. Bonds5

About CID 146582136

CID 146582136 (PubChem CID 146582136) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol.

Molecular Properties

Compound NameCID 146582136
PubChem CID146582136
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name—
SMILESCCC1CC2CC(C)CC(C2)[C@@]12OO[C@@]1(CCC[C@@H](c3ccc(CCC(N)=O)cc3)C1)O2
InChIInChI=1S/C27H39NO4/c1-3-23-15-20-13-18(2)14-24(16-20)27(23)30-26(31-32-27)12-4-5-22(17-26)21-9-6-19(7-10-21)8-11-25(28)29/h6-7,9-10,18,20,22-24H,3-5,8,11-17H2,1-2H3,(H2,28,29)/t18?,20?,22-,23?,24?,26-,27+/m1/s1
InChIKeyYWZPWXIBAZEVFS-WVQSQLHFSA-N
XLogP5.62
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 146582136?
The IUPAC name of CID 146582136 (CID 146582136) is not available.
What is the SMILES notation for CID 146582136?
The canonical SMILES for CID 146582136 is CCC1CC2CC(C)CC(C2)[C@@]12OO[C@@]1(CCC[C@@H](c3ccc(CCC(N)=O)cc3)C1)O2.
What is the InChIKey of CID 146582136?
The InChIKey is YWZPWXIBAZEVFS-WVQSQLHFSA-N. The full InChI is InChI=1S/C27H39NO4/c1-3-23-15-20-13-18(2)14-24(16-20)27(23)30-26(31-32-27)12-4-5-22(17-26)21-9-6-19(7-10-21)8-11-25(28)29/h6-7,9-10,18,20,22-24H,3-5,8,11-17H2,1-2H3,(H2,28,29)/t18?,20?,22-,23?,24?,26-,27+/m1/s1.
What are the key properties of CID 146582136?
CID 146582136 has a molecular weight of 441.61 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146582136 is sourced from PubChem (CID 146582136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).