(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

C22H32O3 — CID 124898932

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)[C@@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CO1
InChIInChI=1S/C22H32O3/c1-20-8-6-13(23)10-17(20)18(24)11-14-15-4-5-19(22(3)12-25-22)21(15,2)9-7-16(14)20/h14-17,19H,4-12H2,1-3H3/t14-,15+,16-,17-,19+,20+,21-,22+/m0/s1
InChIKeyMXNIOJVTFHRXCI-MTHACQSLSA-N
MW344.50 g/mol
LogP4.18
Rot. Bonds1

About (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

(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 (PubChem CID 124898932) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124898932
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)[C@@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CO1
InChIInChI=1S/C22H32O3/c1-20-8-6-13(23)10-17(20)18(24)11-14-15-4-5-19(22(3)12-25-22)21(15,2)9-7-16(14)20/h14-17,19H,4-12H2,1-3H3/t14-,15+,16-,17-,19+,20+,21-,22+/m0/s1
InChIKeyMXNIOJVTFHRXCI-MTHACQSLSA-N
XLogP4.18
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124898959
(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,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
(5S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 125031078
(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45044348
(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
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 15542143
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxohept-6-en-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 140652259
[(1R)-1-[(5R,8S,9S,10R,13S,14S,17S)-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]ethyl] propanoate
CID 99571991
(5S,8R,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 125121407
sodium (4R)-4-[(5R,10R,13R,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]pentanoate
CID 24836725
sodium (4R)-4-[(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]pentanoate
CID 102115437

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CO1.
What is the InChIKey of (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?
The InChIKey is MXNIOJVTFHRXCI-MTHACQSLSA-N. The full InChI is InChI=1S/C22H32O3/c1-20-8-6-13(23)10-17(20)18(24)11-14-15-4-5-19(22(3)12-25-22)21(15,2)9-7-16(14)20/h14-17,19H,4-12H2,1-3H3/t14-,15+,16-,17-,19+,20+,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.50 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124898932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).