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

C22H30O3 — CID 155533392

IUPAC(6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-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]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C(O)=C12
InChIInChI=1S/C22H30O3/c1-4-5-13-12-14-15-6-7-18(24)21(15,2)10-8-16(14)22(3)11-9-17(23)20(25)19(13)22/h4,13-16,25H,1,5-12H2,2-3H3/t13-,14-,15-,16-,21-,22+/m0/s1
InChIKeyBWGGUQNJIMTEGI-FCAWPTKZSA-N
MW342.48 g/mol
LogP4.78
Rot. Bonds2

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

(6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 155533392) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-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(6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID155533392
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-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]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C(O)=C12
InChIInChI=1S/C22H30O3/c1-4-5-13-12-14-15-6-7-18(24)21(15,2)10-8-16(14)22(3)11-9-17(23)20(25)19(13)22/h4,13-16,25H,1,5-12H2,2-3H3/t13-,14-,15-,16-,21-,22+/m0/s1
InChIKeyBWGGUQNJIMTEGI-FCAWPTKZSA-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 (6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-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 (6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-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 (6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 155533392) is (6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-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 (6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-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 (6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-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]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C(O)=C12.
What is the InChIKey of (6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is BWGGUQNJIMTEGI-FCAWPTKZSA-N. The full InChI is InChI=1S/C22H30O3/c1-4-5-13-12-14-15-6-7-18(24)21(15,2)10-8-16(14)22(3)11-9-17(23)20(25)19(13)22/h4,13-16,25H,1,5-12H2,2-3H3/t13-,14-,15-,16-,21-,22+/m0/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-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 (6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-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 155533392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).