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

C20H30O3 — CID 99572874

IUPAC(5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione
SMILESC[C@]12CCC(=O)C[C@H]1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C20H30O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h13-16,23H,4-11H2,1-3H3/t13-,14+,15+,16+,18-,19+,20-/m1/s1
InChIKeyXLHAVSYGJGEONL-RLDYGABPSA-N
MW318.46 g/mol
LogP3.53
Rot. Bonds

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

(5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione (PubChem CID 99572874) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name(5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione
PubChem CID99572874
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione
SMILESC[C@]12CCC(=O)C[C@H]1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C20H30O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h13-16,23H,4-11H2,1-3H3/t13-,14+,15+,16+,18-,19+,20-/m1/s1
InChIKeyXLHAVSYGJGEONL-RLDYGABPSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101227392
(5S)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45043847
(5R,8S,9S,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 124898932
(1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
CID 20475
(5S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 45043629
(3R)-3-[(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 166678403
(5R,7S,8R,9S,10S,13S,14S,17R)-17-hydroxy-7,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571178
(5S,8S,9S,10R,13S,14S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88801569
(1S,5S,5aS,9aR,11aS)-5-bromo-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
CID 134871891
(8R,9R,10S,13S,14S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87315879
17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4555496

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of (5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione (CID 99572874) is (5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for (5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for (5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione is C[C@]12CCC(=O)C[C@H]1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O.
What is the InChIKey of (5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is XLHAVSYGJGEONL-RLDYGABPSA-N. The full InChI is InChI=1S/C20H30O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h13-16,23H,4-11H2,1-3H3/t13-,14+,15+,16+,18-,19+,20-/m1/s1.
What are the key properties of (5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione?
(5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 318.46 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 99572874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).