(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol

C21H30O — CID 70539041

IUPAC(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(O)=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h5,7,9,13-14,17-19,22H,4,6,8,10-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1
InChIKeyYFBYNJTZSMRSQP-NWSAAYAGSA-N
MW298.47 g/mol
LogP5.80
Rot. Bonds1

About (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol

(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70539041) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID70539041
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(O)=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h5,7,9,13-14,17-19,22H,4,6,8,10-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1
InChIKeyYFBYNJTZSMRSQP-NWSAAYAGSA-N
XLogP5.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysilane
CID 123198952
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 54092351
(8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 163515101
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(1S,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54474127
17-ethyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 177036163
(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 14333868
(E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide
CID 166647813
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
ethane;10,13,17-trimethyl-3-methylidene-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 145295115

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 70539041) is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(O)=CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is YFBYNJTZSMRSQP-NWSAAYAGSA-N. The full InChI is InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h5,7,9,13-14,17-19,22H,4,6,8,10-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 298.47 g/mol, XLogP of 5.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70539041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).