(8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C20H30O2 — CID 154477206

IUPAC(8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](O)C2=O
InChIInChI=1S/C20H30O2/c1-3-20-11-9-15-14(16(20)12-17(21)18(20)22)8-7-13-6-4-5-10-19(13,15)2/h7,14-17,21H,3-6,8-12H2,1-2H3/t14-,15+,16+,17-,19+,20+/m1/s1
InChIKeyVVJOXUKNHGXZCS-XWIHJEQYSA-N
MW302.46 g/mol
LogP4.27
Rot. Bonds1

About (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 154477206) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID154477206
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](O)C2=O
InChIInChI=1S/C20H30O2/c1-3-20-11-9-15-14(16(20)12-17(21)18(20)22)8-7-13-6-4-5-10-19(13,15)2/h7,14-17,21H,3-6,8-12H2,1-2H3/t14-,15+,16+,17-,19+,20+/m1/s1
InChIKeyVVJOXUKNHGXZCS-XWIHJEQYSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,10R,13R,14S)-13-(2-fluoroethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68867270
(8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 141017885
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carbaldehyde
CID 56975095
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
(3S,8S,9S,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162918626
(8R,9R,10R,13S,14S)-10,13,16,16-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69330674
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 69355057
(8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol
CID 91376618

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 154477206) is (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](O)C2=O.
What is the InChIKey of (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is VVJOXUKNHGXZCS-XWIHJEQYSA-N. The full InChI is InChI=1S/C20H30O2/c1-3-20-11-9-15-14(16(20)12-17(21)18(20)22)8-7-13-6-4-5-10-19(13,15)2/h7,14-17,21H,3-6,8-12H2,1-2H3/t14-,15+,16+,17-,19+,20+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 302.46 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 154477206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).