(3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione

C21H32O3 — CID 10806504

IUPAC(3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione
SMILESCC[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h12-16,18,23H,4-11H2,1-3H3/t12?,13-,14+,15+,16+,18-,20-,21+/m1/s1
InChIKeyAYTMEYVBLXAHPT-XADBZQNNSA-N
MW332.48 g/mol
LogP3.77
Rot. Bonds1

About (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione

(3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione (PubChem CID 10806504) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione
PubChem CID10806504
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione
SMILESCC[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h12-16,18,23H,4-11H2,1-3H3/t12?,13-,14+,15+,16+,18-,20-,21+/m1/s1
InChIKeyAYTMEYVBLXAHPT-XADBZQNNSA-N
XLogP3.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione with MolForge

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Related Compounds

17-ethyl-3-hydroxy-2-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162902169
(3S,4S,5S,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162961569
[(2S,3R,5R,8R,9R,10S,13R,14S,17S)-2-acetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162820766
(2R,3R,4R,5S,8R,9R,10R,13S,14R,17R)-17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 163100814
17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 45360372
(1R,2S,5S,6R,9R,10R,13S,15R,16S)-6-ethyl-15,16-dihydroxy-5-methyl-17-oxapentacyclo[14.2.1.01,13.02,10.05,9]nonadecan-7-one
CID 51693344
[(3S,5R,8R,9S,10R,13S,14R,17R)-3-acetyloxy-17-ethyl-13-methyl-2,16-dioxo-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 162820400
(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 162820329
methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
CID 162853643
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione?
The IUPAC name of (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione (CID 10806504) is (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione?
The canonical SMILES for (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione is CC[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione?
The InChIKey is AYTMEYVBLXAHPT-XADBZQNNSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h12-16,18,23H,4-11H2,1-3H3/t12?,13-,14+,15+,16+,18-,20-,21+/m1/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione?
(3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione has a molecular weight of 332.48 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione is sourced from PubChem (CID 10806504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).