(8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C20H28O2 — CID 15692389

IUPAC(8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC[C@@]12CCc3cc(O)ccc3[C@@H]1CC[C@@]1(C)[C@H]2CC[C@@H]1O
InChIInChI=1S/C20H28O2/c1-3-20-11-8-13-12-14(21)4-5-15(13)16(20)9-10-19(2)17(20)6-7-18(19)22/h4-5,12,16-18,21-22H,3,6-11H2,1-2H3/t16-,17+,18-,19-,20+/m0/s1
InChIKeyDWKADPKWRXQEIV-LJDSDSDDSA-N
MW300.44 g/mol
LogP4.39
Rot. Bonds1

About (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 15692389) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID15692389
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC[C@@]12CCc3cc(O)ccc3[C@@H]1CC[C@@]1(C)[C@H]2CC[C@@H]1O
InChIInChI=1S/C20H28O2/c1-3-20-11-8-13-12-14(21)4-5-15(13)16(20)9-10-19(2)17(20)6-7-18(19)22/h4-5,12,16-18,21-22H,3,6-11H2,1-2H3/t16-,17+,18-,19-,20+/m0/s1
InChIKeyDWKADPKWRXQEIV-LJDSDSDDSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 15692389) is (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CC[C@@]12CCc3cc(O)ccc3[C@@H]1CC[C@@]1(C)[C@H]2CC[C@@H]1O.
What is the InChIKey of (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is DWKADPKWRXQEIV-LJDSDSDDSA-N. The full InChI is InChI=1S/C20H28O2/c1-3-20-11-8-13-12-14(21)4-5-15(13)16(20)9-10-19(2)17(20)6-7-18(19)22/h4-5,12,16-18,21-22H,3,6-11H2,1-2H3/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 300.44 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,13S,14S,17S)-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 15692389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).