(8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione

C21H30O3 — CID 90474403

IUPAC(8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione
SMILESCC[C@@]1(O)CC[C@H]2[C@@H]3CCC4C(=O)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H30O3/c1-4-21(24)12-10-14-13-5-6-16-17(22)7-8-18(23)20(16,3)15(13)9-11-19(14,21)2/h7-8,13-16,24H,4-6,9-12H2,1-3H3/t13-,14-,15-,16?,19-,20+,21+/m0/s1
InChIKeyVHNOXNRUEFRFCJ-MWZBXJMBSA-N
MW330.47 g/mol
LogP3.69
Rot. Bonds1

About (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione

(8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione (PubChem CID 90474403) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione
PubChem CID90474403
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione
SMILESCC[C@@]1(O)CC[C@H]2[C@@H]3CCC4C(=O)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H30O3/c1-4-21(24)12-10-14-13-5-6-16-17(22)7-8-18(23)20(16,3)15(13)9-11-19(14,21)2/h7-8,13-16,24H,4-6,9-12H2,1-3H3/t13-,14-,15-,16?,19-,20+,21+/m0/s1
InChIKeyVHNOXNRUEFRFCJ-MWZBXJMBSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione with MolForge

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Related Compounds

(1S,5S,8R,9S,10S,13S,14S,17S)-17-ethyl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13020882
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 91700631
(8R,9R,10R,13R,14R,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124936551
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione
CID 90720449
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate
CID 91066736
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione (CID 90474403) is (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione is CC[C@@]1(O)CC[C@H]2[C@@H]3CCC4C(=O)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione?
The InChIKey is VHNOXNRUEFRFCJ-MWZBXJMBSA-N. The full InChI is InChI=1S/C21H30O3/c1-4-21(24)12-10-14-13-5-6-16-17(22)7-8-18(23)20(16,3)15(13)9-11-19(14,21)2/h7-8,13-16,24H,4-6,9-12H2,1-3H3/t13-,14-,15-,16?,19-,20+,21+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione?
(8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione has a molecular weight of 330.47 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione is sourced from PubChem (CID 90474403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).