(2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol

C24H28O3 — CID 10044332

IUPAC(2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C=C(C)c1cc(O)ccc12
InChIInChI=1S/C24H28O3/c1-4-23-15-22(3,26)24(27,17-8-6-5-7-9-17)14-18(23)12-16(2)20-13-19(25)10-11-21(20)23/h5-13,18,25-27H,4,14-15H2,1-3H3/t18-,22-,23-,24-/m1/s1
InChIKeySYEXEROQLLTYNG-RKNIQEAPSA-N
MW364.49 g/mol
LogP4.51
Rot. Bonds2

About (2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol

(2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol (PubChem CID 10044332) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol
PubChem CID10044332
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name(2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C=C(C)c1cc(O)ccc12
InChIInChI=1S/C24H28O3/c1-4-23-15-22(3,26)24(27,17-8-6-5-7-9-17)14-18(23)12-16(2)20-13-19(25)10-11-21(20)23/h5-13,18,25-27H,4,14-15H2,1-3H3/t18-,22-,23-,24-/m1/s1
InChIKeySYEXEROQLLTYNG-RKNIQEAPSA-N
XLogP4.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol?
The IUPAC name of (2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol (CID 10044332) is (2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol.
What is the SMILES notation for (2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol?
The canonical SMILES for (2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C=C(C)c1cc(O)ccc12.
What is the InChIKey of (2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol?
The InChIKey is SYEXEROQLLTYNG-RKNIQEAPSA-N. The full InChI is InChI=1S/C24H28O3/c1-4-23-15-22(3,26)24(27,17-8-6-5-7-9-17)14-18(23)12-16(2)20-13-19(25)10-11-21(20)23/h5-13,18,25-27H,4,14-15H2,1-3H3/t18-,22-,23-,24-/m1/s1.
What are the key properties of (2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol?
(2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol has a molecular weight of 364.49 g/mol, XLogP of 4.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,10aS)-4a-ethyl-3,9-dimethyl-2-phenyl-4,10a-dihydro-1H-phenanthrene-2,3,7-triol is sourced from PubChem (CID 10044332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).