(8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C19H26O4 — CID 68854765

IUPAC(8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCC[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43O)[C@@H]1CCC2=O
InChIInChI=1S/C19H26O4/c1-2-18-10-15(21)17-13(14(18)5-6-16(18)22)4-3-11-9-12(20)7-8-19(11,17)23/h9,13-15,17,21,23H,2-8,10H2,1H3/t13-,14-,15?,17+,18-,19+/m0/s1
InChIKeyQSKCXFVAMAAMKA-UPPCKRDASA-N
MW318.41 g/mol
LogP2.17
Rot. Bonds1

About (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 68854765) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID68854765
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCC[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43O)[C@@H]1CCC2=O
InChIInChI=1S/C19H26O4/c1-2-18-10-15(21)17-13(14(18)5-6-16(18)22)4-3-11-9-12(20)7-8-19(11,17)23/h9,13-15,17,21,23H,2-8,10H2,1H3/t13-,14-,15?,17+,18-,19+/m0/s1
InChIKeyQSKCXFVAMAAMKA-UPPCKRDASA-N
XLogP2.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(8S,9S,10R,11S,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15765686
(8S,9S,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10946592
(8R,9S,10R,13S,14S)-13-ethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10379264
(8S,9S,10R,11S,13S,14S,17Z)-11-hydroxy-10,13-dimethyl-17-propylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 167532189
(1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 15126341
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,13S,14S,17S)-15,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159228833
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8R,9R,10S,13R,14R,16S)-10,16-dihydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124919444

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 68854765) is (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CC[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43O)[C@@H]1CCC2=O.
What is the InChIKey of (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is QSKCXFVAMAAMKA-UPPCKRDASA-N. The full InChI is InChI=1S/C19H26O4/c1-2-18-10-15(21)17-13(14(18)5-6-16(18)22)4-3-11-9-12(20)7-8-19(11,17)23/h9,13-15,17,21,23H,2-8,10H2,1H3/t13-,14-,15?,17+,18-,19+/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 318.41 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S)-13-ethyl-10,11-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 68854765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).