(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C20H31NO — CID 70881736

IUPAC(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@@H](N)CC[C@H]3[C@H]12
InChIInChI=1S/C20H31NO/c1-3-12-10-13-11-14(22)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h11-12,15-19H,3-10,21H2,1-2H3/t12-,15-,16+,17-,18-,19+,20-/m0/s1
InChIKeyOVBOFTMPGKDLNU-ROQDBRQQSA-N
MW301.47 g/mol
LogP4.09
Rot. Bonds1

About (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70881736) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70881736
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@@H](N)CC[C@H]3[C@H]12
InChIInChI=1S/C20H31NO/c1-3-12-10-13-11-14(22)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h11-12,15-19H,3-10,21H2,1-2H3/t12-,15-,16+,17-,18-,19+,20-/m0/s1
InChIKeyOVBOFTMPGKDLNU-ROQDBRQQSA-N
XLogP4.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 68914388
[(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate
CID 143827952
(1R,2S,3R,5S,6S,7S,10S,11R,18R)-18-ethyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25125975
(7S,17S)-17-ethyl-6,7,13-trimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59974531
7,18-diethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 70991707
(8R,9S,13R,14S,17S)-7-ethenyl-13,17-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59294664
(10R,13S,17R)-7,13-diethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115342
(7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70992294
[(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57134965
(1'R,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'S)-18'-ethyl-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092584
(7'S)-18'-ethyl-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 143827799
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70881736) is (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC[C@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@@H](N)CC[C@H]3[C@H]12.
What is the InChIKey of (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is OVBOFTMPGKDLNU-ROQDBRQQSA-N. The full InChI is InChI=1S/C20H31NO/c1-3-12-10-13-11-14(22)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h11-12,15-19H,3-10,21H2,1-2H3/t12-,15-,16+,17-,18-,19+,20-/m0/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 301.47 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70881736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).