(8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C21H28O2 — CID 67237053

IUPAC(8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESC=C[C@H]1C(=O)C=C2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,12-13,15-17H,1,5-11H2,2-3H3/t13?,15-,16+,17+,20+,21-/m1/s1
InChIKeyTWLMJOMMZSOXSJ-LDNWYAMUSA-N
MW312.45 g/mol
LogP4.50
Rot. Bonds1

About (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

(8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 67237053) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

Compound Name(8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
PubChem CID67237053
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESC=C[C@H]1C(=O)C=C2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,12-13,15-17H,1,5-11H2,2-3H3/t13?,15-,16+,17+,20+,21-/m1/s1
InChIKeyTWLMJOMMZSOXSJ-LDNWYAMUSA-N
XLogP4.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione with MolForge

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Related Compounds

(5S,8S,9R,10R,13S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 124916841
(5R,10S,13S)-17-ethenyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54496651
5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 131876485
(8R,9S,10S,13S)-10,13-dimethyl-17-(2-methylsulfonylacetyl)-1,2,4,5,6,7,8,9,11,12-decahydrocyclopenta[a]phenanthren-3-one
CID 70596203
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-prop-2-enoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57094015
(4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one
CID 135021337
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 140688075
(5S,8R,9S,10S,13S,14S)-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154341751
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The IUPAC name of (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 67237053) is (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.
What is the SMILES notation for (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The canonical SMILES for (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is C=C[C@H]1C(=O)C=C2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The InChIKey is TWLMJOMMZSOXSJ-LDNWYAMUSA-N. The full InChI is InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,12-13,15-17H,1,5-11H2,2-3H3/t13?,15-,16+,17+,20+,21-/m1/s1.
What are the key properties of (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
(8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 312.45 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 67237053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).