Phanurane

C22H28O3 — CID 319260

IUPAC10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C
InChIInChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3
InChIKeyUJVLDDZCTMKXJK-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.70
Rot. Bonds

About Phanurane

Phanurane (PubChem CID 319260) has the molecular formula C22H28O3 and a molecular weight of 340.50 g/mol. Its IUPAC name is 10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound NamePhanurane
PubChem CID319260
Molecular FormulaC22H28O3
Molecular Weight340.50 g/mol
Exact Mass340.20
IUPAC Name10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C
InChIInChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3
InChIKeyUJVLDDZCTMKXJK-UHFFFAOYSA-N
XLogP2.70
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity719

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Phanurane?
The IUPAC name of Phanurane (CID 319260) is 10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for Phanurane?
The canonical SMILES for Phanurane is CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C.
What is the InChIKey of Phanurane?
The InChIKey is UJVLDDZCTMKXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3.
What are the key properties of Phanurane?
Phanurane has a molecular weight of 340.50 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Phanurane is sourced from PubChem (CID 319260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).