(7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C22H30O3 — CID 155524253

IUPAC(7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC=CC[C@@H]1CC2=C(O)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C22H30O3/c1-4-5-13-12-16-20(25)17(23)9-11-21(16,2)15-8-10-22(3)14(19(13)15)6-7-18(22)24/h4,13-15,19,25H,1,5-12H2,2-3H3/t13-,14+,15+,19+,21-,22+/m1/s1
InChIKeyLFXMVAUBHYFBOB-VJXKYITQSA-N
MW342.48 g/mol
LogP4.78
Rot. Bonds2

About (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 155524253) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID155524253
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC=CC[C@@H]1CC2=C(O)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C22H30O3/c1-4-5-13-12-16-20(25)17(23)9-11-21(16,2)15-8-10-22(3)14(19(13)15)6-7-18(22)24/h4,13-15,19,25H,1,5-12H2,2-3H3/t13-,14+,15+,19+,21-,22+/m1/s1
InChIKeyLFXMVAUBHYFBOB-VJXKYITQSA-N
XLogP4.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-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 (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 155524253) is (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C=CC[C@@H]1CC2=C(O)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is LFXMVAUBHYFBOB-VJXKYITQSA-N. The full InChI is InChI=1S/C22H30O3/c1-4-5-13-12-16-20(25)17(23)9-11-21(16,2)15-8-10-22(3)14(19(13)15)6-7-18(22)24/h4,13-15,19,25H,1,5-12H2,2-3H3/t13-,14+,15+,19+,21-,22+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 342.48 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 155524253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).