(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

C20H26O2 — CID 156531418

IUPAC(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCC[C@@]12CC[C@]3(C)C[C@H](O)CC3=C1CCc1cc(O)ccc12
InChIInChI=1S/C20H26O2/c1-3-20-9-8-19(2)12-15(22)11-18(19)17(20)6-4-13-10-14(21)5-7-16(13)20/h5,7,10,15,21-22H,3-4,6,8-9,11-12H2,1-2H3/t15-,19-,20+/m1/s1
InChIKeyVIZZBDQQIWGHNY-YSGRDPCXSA-N
MW298.43 g/mol
LogP4.24
Rot. Bonds1

About (9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 156531418) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID156531418
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCC[C@@]12CC[C@]3(C)C[C@H](O)CC3=C1CCc1cc(O)ccc12
InChIInChI=1S/C20H26O2/c1-3-20-9-8-19(2)12-15(22)11-18(19)17(20)6-4-13-10-14(21)5-7-16(13)20/h5,7,10,15,21-22H,3-4,6,8-9,11-12H2,1-2H3/t15-,19-,20+/m1/s1
InChIKeyVIZZBDQQIWGHNY-YSGRDPCXSA-N
XLogP4.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (CID 156531418) is (9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is CC[C@@]12CC[C@]3(C)C[C@H](O)CC3=C1CCc1cc(O)ccc12.
What is the InChIKey of (9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is VIZZBDQQIWGHNY-YSGRDPCXSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-20-9-8-19(2)12-15(22)11-18(19)17(20)6-4-13-10-14(21)5-7-16(13)20/h5,7,10,15,21-22H,3-4,6,8-9,11-12H2,1-2H3/t15-,19-,20+/m1/s1.
What are the key properties of (9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 298.43 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 156531418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).