(2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H30O3 — CID 101378165

IUPAC(2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCCO[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H30O3/c1-4-24-18-12-21(3)13(11-17(18)22)5-6-14-15-7-8-19(23)20(15,2)10-9-16(14)21/h11,14-16,18H,4-10,12H2,1-3H3/t14-,15-,16-,18+,20-,21-/m0/s1
InChIKeyWRSBMOMWAZJICA-XDBTUQKASA-N
MW330.47 g/mol
LogP4.10
Rot. Bonds2

About (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 101378165) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID101378165
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCCO[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H30O3/c1-4-24-18-12-21(3)13(11-17(18)22)5-6-14-15-7-8-19(23)20(15,2)10-9-16(14)21/h11,14-16,18H,4-10,12H2,1-3H3/t14-,15-,16-,18+,20-,21-/m0/s1
InChIKeyWRSBMOMWAZJICA-XDBTUQKASA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 101378165) is (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CCO[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is WRSBMOMWAZJICA-XDBTUQKASA-N. The full InChI is InChI=1S/C21H30O3/c1-4-24-18-12-21(3)13(11-17(18)22)5-6-14-15-7-8-19(23)20(15,2)10-9-16(14)21/h11,14-16,18H,4-10,12H2,1-3H3/t14-,15-,16-,18+,20-,21-/m0/s1.
What are the key properties of (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 330.47 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 101378165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).